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1

Turaev, Ergash. "ELECTRONIC STRUCTURE OF MNSI1.7 ACCORDING TO MESSBAUER SPECTROSCOPY DATA." Journal of Universal Science Research 2, no. 12 (2025): 294–97. https://doi.org/10.5281/zenodo.14709653.

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In the present work, a Mössbauer study of the MnSi1.7 compound on impurity atoms of iron and tin was undertaken. These atoms isomorphically replace manganese and silicon, respectively, and therefore it is possible to determine the electronic structure of Mn and Si atoms from the parameters of the Mössbauer spectra of 57Fe and 119Sn.
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2

Ziad Bayeh, Claude. "General Theory of electronic configuration of atoms." IOSR Journal of Applied Chemistry 6, no. 5 (2014): 14–40. http://dx.doi.org/10.9790/5736-0651440.

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3

Zhang, Shuai, Zhi-Peng Wang, Cheng Lu, Chong Wang, and Gen-Quan Li. "Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters." Zeitschrift für Naturforschung A 69, no. 8-9 (2014): 481–88. http://dx.doi.org/10.5560/zna.2014-0043.

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The equilibrium geometries, relative stabilities, growth patterns, and electronic properties of magnesium-doped silicon clusters Mg2Sin (n = 1 - 11) have been systematically investigated at the B3LYP/6-311G (d) level. A large number of initial configurations are optimized and the lowestenergy stable geometries of Mg2Sin (n = 1 - 11) clusters with different spin multiplicities are determined. The results indicate that the most stable configurations for Mg2Sin clusters favor the threedimensional structures at n = 3 - 11. The analyses of the averaged binding energies, fragmentation energies, seco
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4

Esmailian, Amirhosein, Masoud Shahrokhi, and Faramarz Kanjouri. "Structural, electronic and magnetic properties of (N, C)-codoped ZnO nanotube: First principles study." International Journal of Modern Physics C 26, no. 11 (2015): 1550130. http://dx.doi.org/10.1142/s0129183115501302.

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We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codoped ZnO (5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations for N - and C - codoping ZnO nanotube in two different configurations. For the first configuration in which the two impurity atoms ( N or C ) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that the N - and C -codoped ZnO nanotubes are antiferromagnetic material with no net magnetization. On the other hand, it is found
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5

A, Duleba, and Melnyk O. "ON THE THEORY OF THE PROCESS OF BORONATION OF IRON-CARBON ALLOYS IN A MAGNETIC FIELD." National Transport University Bulletin 1, no. 46 (2020): 113–17. http://dx.doi.org/10.33744/2308-6645-2020-1-46-113-117.

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The article offers an analysis of the results of the processes of formation of iron borides from the point of view of quantum theory. The object of study is the phase composition, physicomechanical and electrophysical properties of boride, borosilicidal and aluminum-boride coatings on iron and steel. The research method is x-ray and metallographic analysis. Based on the analysis of the results of the formation of iron borides on boron diffusion from the point of view of quantum theory, it was found that a significant increase in the physicomechanical properties of partially microhardness and w
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6

Lardjane, S., G. Merad, N. Fenineche, H. I. Faraoun, and A. Billard. "Ab initio study of the effect of oxygen vacancy on magnetism in Co doped ZnO." MRS Proceedings 1494 (2013): 31–36. http://dx.doi.org/10.1557/opl.2013.372.

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ABSTRACTThe effect of oxygen vacancy (VO) on the electronic and magnetic properties of ZnCoO was studied with first principle methods based on density functional theory (DFT). Calculations were performed, on a periodic 3×3×3 wurtzite supercell of ZnO which consists of 108 atoms with two Co ions substituted for two Zn atoms, using the generalized gradient approximation with Hubbard U correction method (GGA+U). We have studied the interatomic exchange interaction with and without VO for different configurations with different magnetic atom lattice arrangements. The total energies, electronic str
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7

Li, Zhi, and Zhen Zhao. "Configurations, electronic and spin properties of FeN adsorbed HNCO." Modern Physics Letters B 32, no. 33 (2018): 1850414. http://dx.doi.org/10.1142/s0217984918504146.

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The configurations, electronic and spin of the FeN–HNCO clusters are calculated at PW91 basis set. The results indicate that a chain structure of H–N–N–Fe–C–O possesses the highest structural and kinetic stability. The FeN–HNCO cluster which possesses an Fe–N–C–N quadrangular ring displays the highest adsorption capacity between FeN and HNCO. The isomer (16) which possesses the chain configuration has higher kinetic activity. The [Formula: see text] orbitals of C and N atoms of the FeN–HNCO clusters gain electrons and the [Formula: see text] orbital of C and N atoms of the FeN–HNCO clusters lo
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8

Wu, Jing-He, Chang-Xin Liu, Ping Wang, Shuai Zhang, Gui Yang, and Cheng Lu. "Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study." Zeitschrift für Naturforschung A 70, no. 10 (2015): 805–14. http://dx.doi.org/10.1515/zna-2015-0261.

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AbstractAb initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr2-doped Sin clusters. The optimisation results shown that the lowest-energy configurations for Zr2Sin clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Sin clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabili
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9

Zada, Zeshan, A. Laref, G. Murtaza, Aurang Zeb, and A. Yar. "First-principles calculations of electronic and magnetic properties of XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) compounds." International Journal of Modern Physics B 33, no. 18 (2019): 1950199. http://dx.doi.org/10.1142/s0217979219501996.

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We have examined the magnetic stability; antiferromagnetic (AFM) ordering; electronic and magnetic properties of composition XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) using framework of full-potential linearized augmented plane wave (FP-LAPW) method within generalized gradient (PBE-GGA) approximations in AFM phase. We have specified that AFM state is most suitable for these compounds as compared to other configurations at their relaxed lattice parameters. An AFM spin configuration of Mn atoms is shown to be impressive state for these compounds. Based on its electronic properties, these compounds have a
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10

Wu, Li Jun, Lin Zhang, and Yang Qi. "Structures and Electronic Properties of a Si55 Cluster on DFTB Calculations." Materials Science Forum 815 (March 2015): 49–53. http://dx.doi.org/10.4028/www.scientific.net/msf.815.49.

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The lowest-energy geometrical structures of a cluster containing 55 atoms were searched by using the Density Functional Tight Binding (DFTB) combined with unbiased global optimization genetic algorithms (GAs) method. Two lowest-energy structures were obtained for the Si55 cluster with the appearance of “Y shape” and “like-spherical shape” configurations. The configuration dependence average energy, highest occupied and lowest unoccupied molecular (HOMO-LUMO) gap, electron transfer and molecular dipole moment were also discussed in details for this cluster.
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11

HAMAD, BOTHINA A. "MAGNETIC MAP OF MnNi ALLOYED MONOLAYER ON Cu(001) SUBSTRATE: AB-INITIO CALCULATIONS." International Journal of Nanoscience 09, no. 06 (2010): 619–22. http://dx.doi.org/10.1142/s0219581x10007368.

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In this work, a theoretical study of the structural, electronic and magnetic properties are presented for Mn 0.5 Ni 0.5 alloyed overlayer adsorbed on Cu (001) surface. The calculations were performed using the density functional theory (DFT) and the exchange-correlation potential was treated by the generalized gradient approximation (GGA). The system was fully relaxed except for the central layer, which yields to outward relaxations and inward Mn and Ni surface atoms, respectively in the ferromagnetic and antiferromagnetic configurations. The in-plane ferromagnetic configuration was found to b
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12

Pandey, D. K., and P. S. Yadav. "Ab-Initio Study of Structural and Electronic Properties of ZnxTey (x + y = 2 to 5) Nanoclusters." Advanced Science, Engineering and Medicine 12, no. 7 (2020): 930–38. http://dx.doi.org/10.1166/asem.2020.2634.

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An ab initio study has been performed for the stability, structural and electronic properties of forty-four ZnxTey (x + y = p = 2 to 5) nanoclusters by employing B3LYP-DFT/LANL2DZ method. The zero-point energy correction is also considered in this study. For a particular configuration, the nanoclusters containing a large number of Te atoms are found the most stable structure in comparison with the other nanoclusters. The most stable nanoclusters have either linear or planer structures and, only Zn4Te configuration has no stable structure as the structures of this configuration have at least on
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13

Bryar, Traci R., and Donald R. Eaton. "Electronic configuration and structure of paramagnetic iron dinitrosyl complexes." Canadian Journal of Chemistry 70, no. 7 (1992): 1917–26. http://dx.doi.org/10.1139/v92-240.

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The electronic and geometric structures of paramagnetic iron dinitrosyl complexes have been investigated using electron spin resonance, infrared spectroscopy, and X-ray crystallography. It is concluded that these compounds are best described as 17 electron complexes with a d9 configuration rather than the d7 configuration assumed by most previous investigators. The anisotropy of the g values, determined from the electron spin resonance spectra of frozen solutions, varies considerably from complex to complex. The results are consistent with the supposition that all of the complexes have a disto
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14

Feng, Xian-Yang, Zhe Wang, Chang-Wen Zhang, and Pei-Ji Wang. "Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets." Journal of Nanomaterials 2013 (2013): 1–6. http://dx.doi.org/10.1155/2013/181979.

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The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.
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15

DR., GAUTAM TARAFDER, and KUMAR DAS JAYANTA. "NATURE OF FORCES RESPONSIBLE FOR FORMATION OF POLYATOMIC MOLECULES." JournalNX - A Multidisciplinary Peer Reviewed Journal 2, no. 12 (2017): 31–32. https://doi.org/10.5281/zenodo.1466659.

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Atoms of inert gases, helium, neon, argon, krypton, etc. under atmospheric pressure and temperature on earth exist freely as monatomic molecules indicating high degree of saturation of binding forces within such atoms. Apart from inert gas elements, atoms of all other elements under appropriate conditions of pressure and temperature tend to form polyatomic molecules in order that such atoms may gain identical electronic configuration existing in the inert gas elements. https://journalnx.com/journal-article/20150142
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16

Kveglis, L. I., F. M. Noskov, A. A. Kalitova, et al. "Influence of the size of iron nanoclusters on their magnetization." Bulletin of the Karaganda University. "Physics" Series 106, no. 2 (2022): 68–74. http://dx.doi.org/10.31489/2022ph2/68-74.

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The size of iron nanocrystals significantly affects the value of their magnetization. However, an adequate model of the structure of nanocrystalline formations comprising different numbers of iron atoms still does not exist. In this work, spatial models of nanocrystalline iron clusters differing in configuration and the number of their constituent atoms are constructed. Tetrahedrally close-packed cluster assemblies of iron atoms are taken as the basis for the proposed structures of nanocrystals. The spectra of the density of electronic states for the proposed clusters are constructed using the
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17

Perveen, Saira, and Nevill Gonzalez Szwacki. "Structural, Electronic, and Magnetic Properties of Neutral Borometallic Molecular Wheel Clusters." Materials 18, no. 2 (2025): 459. https://doi.org/10.3390/ma18020459.

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Atomic clusters exhibit properties that fall between those found for individual atoms and bulk solids. Small boron clusters exhibit planar and quasiplanar structures, which are novel materials envisioned to serve as a platform for designing nanodevices and materials with unique physical and chemical properties. Through past research advancements, experimentalists demonstrated the successful incorporation of transition metals within planar boron rings. In our study, we used first-principles calculations to examine the structure and properties of neutral boron clusters doped with transition meta
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18

Tung, Nguyen Thanh, and Tran Cong Phong. "Study of the structural and electronic properties of Fe doping stanene nanoribbons: A case DFT." Journal of Advanced Engineering and Computation 9, no. 2 (2025): 81. https://doi.org/10.55579/jaec.202592.488.

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The structural and electronic properties of armchair stanene nanoribbons (ASnNRs) doped with iron (Fe) atoms were systematically investigated using density functional theory (DFT) calculations. A comprehensive first-principles analysis was performed, including calculations of formation energy, optimized structural parameters, electronic density of states (DOS, PDOS), band structure, and spatial charge density distribution. Various Fe doping configurations were considered, including single-atom substitutions at the top-1Fe and valley-1Fe positions, as well as two-atom doping in the ortho, meta,
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19

Huang, Haishen, Xiaoying Liu, Li Sun, et al. "First-Principles Investigation of the Structural, Magnetic, and Electronic Properties of Janus MXene Material CrScCO2." Coatings 15, no. 5 (2025): 580. https://doi.org/10.3390/coatings15050580.

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This study employed first-principles density functional theory (DFT) to systematically investigate the influence of oxygen (–O) functional groups on the structural, magnetic, and electronic properties of Janus MXene CrScC. Nine distinct CrScCO2 configurations with varying oxygen adsorption sites were examined. All configurations exhibited robust ferromagnetic ordering, with total magnetic moments ranging from 1 to 3 μB, predominantly contributed by Cr atoms. Notably, the majority of the configurations exhibited half-metallic behavior, characterized by fully spin-polarized conduction channels a
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20

Fan, S. W., and Yu Chen. "The electronic structures and p-type performance of group IA and VA atoms in NiO: A first principles study." Journal of Applied Physics 131, no. 13 (2022): 135701. http://dx.doi.org/10.1063/5.0084911.

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Transparent p-type semiconductors attract many researchers' interest because they are widely used in many devices such as solar cells, flat panel displays, and light emitting diodes and in the field of transparent electronics. NiO, as a potential transparent p-type semiconductor, has been studied in experiments. However, the ionization abilities of dopants, such as group IA and VA atoms, have not been confirmed yet. In this work, we utilize the first principles method and fully assess the performance of group IA and VA atom-doped NiO. Electronic structures show that group VA atoms substituting
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21

Zikrillaev, N., F. Shakarov, and M. Khaqqulov. "NUMERICAL CALCULATION OF THE CHARGE STATE AND ELECTROSTATIC POTENTIAL OF A BINARY NANOCLUSTER STRUCTURE WITH SI2ZNS CELLS IN A CUBIC LATTICE OF CRYSTALLINE SILICON WITH A DIAMOND STRUCTURE." Technical science and innovation 2020, no. 3 (2020): 140–47. http://dx.doi.org/10.51346/tstu-01.20.3-77-0076.

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Numerical calculation of electronic and atomic structures of complex systems of crystalline and transitional nano- and micro-sizes by using quantum physical methods will make it possible to forecast new properties of crystalline silicon with various concentrations of clusters of impurity atoms, structural arrangement at lattice sites and types of clusters. The quantum-chemical method was used to calculate the required characteristics of the cell, i.e. the charge state and electrostatic potential for the base matrix of Si (silicon) and silicon with an impurity cluster consisting of 3 tetrahedra
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22

Willke, Philip, Yujeong Bae, Kai Yang, et al. "Hyperfine interaction of individual atoms on a surface." Science 362, no. 6412 (2018): 336–39. http://dx.doi.org/10.1126/science.aat7047.

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Taking advantage of nuclear spins for electronic structure analysis, magnetic resonance imaging, and quantum devices hinges on knowledge and control of the surrounding atomic-scale environment. We measured and manipulated the hyperfine interaction of individual iron and titanium atoms placed on a magnesium oxide surface by using spin-polarized scanning tunneling microscopy in combination with single-atom electron spin resonance. Using atom manipulation to move single atoms, we found that the hyperfine interaction strongly depended on the binding configuration of the atom. We could extract atom
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23

Pakhomova, Svetlana, Jan Ondráček, and František Jursík. "Coordination Chemistry of N-(2-Hydroxybenzyl)-(S)-amino Acids. Absolute Configuration of LAMBDA-mer-R,R-[Co(ohb-(S)-Ala)2]- Anion." Collection of Czechoslovak Chemical Communications 62, no. 8 (1997): 1205–13. http://dx.doi.org/10.1135/cccc19971205.

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The crystal and molecular structure of the Ag[Co(ohb-(S)-Ala)2] . 5 H2O have been determined by X-ray diffraction method. The crystals are hexagonal with a = b = 9.039(0.002) Å, c = 24.896(0.006) Å, space group P3221, and Z = 3. Each Ag+ counterion coordinated by one water molecule which is a part of hydrogen bond network, is bonded to aromatic rings. The anion adopts LAMBDA-mer absolute configuration. Mer geometry is in accord with the molecular mechanics calculations. Since CD spectroscopy does not reflect configurational chirality, the absolute configuration has been determined by the X-ray
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24

Gao, Panpan, Minhui Song, Xiaoxu Wang, et al. "Theoretical Study on the Electronic Structure and Magnetic Properties Regulation of Janus Structure of M’MCO2 2D MXenes." Nanomaterials 12, no. 3 (2022): 556. http://dx.doi.org/10.3390/nano12030556.

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Motivated by the recent successful synthesis of Janus monolayer of transition metal (TM) dichalcogenides, MXenes with Janus structures are worthy of further study, concerning its electronic structure and magnetic properties. Here, we study the effect of different transition metal atoms on the structure stability and magnetic and electronic properties of M’MCO2 (M’ and M = V, Cr and Mn). The result shows the output magnetic moment is contributed mainly by the d orbitals of the V, Cr, and Mn atoms. The total magnetic moments of ferromagnetic (FM) configuration and antiferromagnetic (AFM) configu
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25

Seddik, L., S. Amari, K. O. Obodo, L. Beldi, H. I. Faraoun, and B. Bouhafs. "Structural Stability, Electronic and Magnetic Properties of (Ni1−xCox)2MnSn Quaternary Heusler Alloys." SPIN 07, no. 04 (2017): 1750010. http://dx.doi.org/10.1142/s2010324717500102.

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In this study, we present the calculated structural, electronic and magnetic properties of mixed Heusler alloys (Ni[Formula: see text]Co[Formula: see text]MnSn. Using ab initio calculations with the full-potential augmented plane-wave method (FP-LAPW), we evaluated the various possible configurations of Ni and Co sites in the (Ni[Formula: see text]Co[Formula: see text]MnSn crystallographic lattice. The lowest energy configuration is determined based on energetic considerations. The calculated equilibrium lattice parameters and magnetic moments are in a reasonable agreement with available exper
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26

Koga, Toshikatsu, Hidenori Aoki, and Ajit J. Thakkar. "Kinetic energy analysis of atomic multiplets. II. smdn configurations." Canadian Journal of Chemistry 74, no. 6 (1996): 775–80. http://dx.doi.org/10.1139/v96-085.

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A kinetic energy analysis of total energy differences in 822 atomic multiplets arising from smdn (m = 0,1,2; n = 2–8) electronic configurations is performed within the nonrelativistic, restricted Hartree–Fock framework. For the 444 multiplets arising from the dn and s2dn configurations of 27 atoms in groups 2–10, a very good linear correlation between the total energy difference and the kinetic energy difference of the outermost d-electrons is demonstrated. For the 378 multiplets arising from the sdn configuration, on the other hand, a good linear correlation is obtained provided that the mult
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27

A., Krizaa, Reiss A., Muresan V., and Florea S. "Complex compounds of ions with d8 and d10 electronic configuration with a new thioamide of the dibenzofuran series." Journal of Indian Chemical Society Vol. 76, Aug 1999 (1999): 406–7. https://doi.org/10.5281/zenodo.5852039.

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Faculty of Chemistry, University of Bucharest, Dumbrava Rosie, 23, Romania Faculty of Sciences, University of Craiova, A. I. Cuza, 13, Romania <em>Manuscript received 11 November 1998, accepted 16 November 1998</em> <strong>New complexes of bivalent Ni, Pd, Pt, Zn, Cd and Hg with 3-thionicotinoylaminodibenzofuran (TNADBF) are described. </strong><strong>The complexes are found to be of [MLCl<sub>2</sub>] type and the thioamide acts as bidentate ligand using both sulphur and nitrogen </strong><strong>atoms as donors in the formation of complexes.</strong>
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28

Sen, Fatih G., Yue Qi, and Ahmet T. Alpas. "Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first-principles investigation." Journal of Materials Research 24, no. 8 (2009): 2461–70. http://dx.doi.org/10.1557/jmr.2009.0309.

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The effect of fluorine termination on the stability and bonding structure of diamond (111) surfaces were studied using first-principles calculations and compared with hydrogen termination by creating mixed F- and H-containing diamond surfaces. Surface F atoms, similar to H, formed sp3-type bonding with C atoms, which resulted in a more stable 1 × 1 configuration. The surface phase diagram built showed that the F-terminated surface was more stable in a larger-phase space than H termination, because of the formation of strong ionic C–F bonds and the development of attractive forces between F ato
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29

Dong, Pan, Yanna Zhang, Shidong Zhu, et al. "First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2." Metals 12, no. 7 (2022): 1160. http://dx.doi.org/10.3390/met12071160.

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The adsorption characteristics of corrosive anions (Cl−, HS−, S2−, HCO3− and CO32−) on TiO2 of TC4 titanium alloy in a NaCl solution containing H2S and CO2 were studied by density functional theory (DFT). The stable adsorption configuration of each corrosive species on the TiO2 (110) surface was obtained by geometric optimization, and the electronic structure and interface binding energy were calculated and analyzed. The results showed that the optimal adsorption positions of Cl−, HS−, S2−, HCO3−and CO32− on TiO2 (110) were all bridge positions. There was a strong charge interaction between th
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30

Vrábel, Viktor, Július Sivý, Peter Šafař, and Jozefína Žúšiová. "Crystal, molecular and electronic structure of (3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethylhexahydro-[1,3]dioxolo[4,5-g] indolizin-7(3aH)-one." Acta Chimica Slovaca 8, no. 1 (2015): 22–26. http://dx.doi.org/10.1515/acs-2015-0005.

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Abstract Molecules of the title compound, C13H21NO3, crystallize as single enantiomers with four stereogenic centres, their absolute configuration were confirmed by anomalous dispersion effects determined by diffraction measurements on the crystals. Conformations of the pyrrolidine and 1,3-oxolane rings are close to that of an envelope, with the flap atoms displaced by −0.205 (1) and −0.449 (1) Å, respectively, from the plane of the other remaining four atoms. The central six-membered ring of the indolizine moiety adopts a nearly perfect boat conformation, with two atoms displaced by 0.575 (1)
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31

Tavanaei, Leila, and Davood Nori-Shargh. "New Insights into the Origin of the cis-Configuration Preferences in 1,2-Dihaloethenes: The Importance of the Bonding Orbital Deviations." Australian Journal of Chemistry 71, no. 1 (2018): 1. http://dx.doi.org/10.1071/ch17219.

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The origin of the preferences for the cis-configurations in 1,2-difluoroethene (1), 1,2-dichloroethene (2), and 1,2-dibromoethene (3) were explored by means of the G3MP2, LC-ωPBE and CCSD(T) methods with the 6–311+G** basis set on all atoms, and natural bond orbital interpretation. On the basis of the results obtained, the cis-configurations preferences decrease in going from compound 1 to compound 3. Effectively, the deletions of the hyperconjugative interactions from the Fock matrices of the cis- and trans-configurations of compound 1 lead to the increase of the trans-conformation stability
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32

Li, Zhi, Zhen Zhao, and Tong-tong Shi. "The configurations, electronic and spin of FeO-adsorbed HCNO." International Journal of Modern Physics B 33, no. 07 (2019): 1950037. http://dx.doi.org/10.1142/s0217979219500371.

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The configurations, electronic and spin of the FeO–HCNO clusters are calculated at the PW91 level. The results show that the Fe atom of FeO molecule prefers to interact with the O and N atoms of HCNO molecule and the corresponding FeO–HCNO cluster possesses highest kinetic stability. For this lowest-energy FeO–HCNO clusters, the 2p3d orbitals of O and N atoms obtain more electrons than the 2s orbital of the two atoms loss. In the isomer (6) which O atoms occur at the same ends of the FeO and HCNO fragments, it leads to increase the dipole moment. As for the axisymmetric isomer (1), the total s
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33

Petrunin, Alexander A., Michael M. Slepchenkov, and Olga E. Glukhova. "Effect of Functionalization with Potassium Atoms on the Electronic Properties of a 3D Glass-like Nanomaterial Reinforced with Carbon Nanotubes: In Silico Study." Journal of Composites Science 6, no. 7 (2022): 186. http://dx.doi.org/10.3390/jcs6070186.

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In this paper, using the self-consistent charge density-functional tight-binding (SCC DFTB) method, we perform an in silico study of the effect of functionalization by potassium atoms on the electronic properties of a new configuration of the glass-like carbon (GLC) reinforced with (4,4) and (6,5) single-walled carbon nanotubes (SWCNTs). The method of classical molecular dynamics was used to obtain energetically stable GLC configurations with different mass fractions of potassium. It is found that with an increase in the mass fraction of SWCNTs, the elasticity of GLC increases. It is shown tha
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34

Tran, Dung T., and Roy L. Johnston. "Study of 40-atom Pt–Au clusters using a combined empirical potential-density functional approach." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 467, no. 2131 (2011): 2004–19. http://dx.doi.org/10.1098/rspa.2010.0562.

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This work is a theoretical study of 40-atom Pt–Au clusters which are of interest owing to the electronic shell closure of 40-atom noble metal clusters and the current focus on bimetallic Pt–Au clusters as catalysts. The methodology is a complementary combination of a genetic algorithm search for an empirical potential and density functional theory (DFT) reoptimization. Structures based on truncated-octahedral, icosahedral, decahedral and fivefold pancake geometries are found to be energetically favoured for different composition regions at the empirical-potential level and this is partially co
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35

Colavecchia, F. D., G. Gasaneo, and D. Mitnik. "Double Photoionization of Endohedrally Confined Atoms." Journal of Atomic, Molecular, and Optical Physics 2011 (December 27, 2011): 1–6. http://dx.doi.org/10.1155/2011/817034.

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We study the double electronic emission by photon impact from ground state of two-electron atoms in the center of a model spherical fullerene, which is described by a square-well shell. Cross-sections for different well depth are computed within a separable model for the final state, and a configuration interaction state for the initial one. Triple differential cross-sections show a strong dependence on the well depth and on the energy of the emitted electrons, due to the delocalization of the electrons in the initial state. The fullerene potential also allows higher angular momenta partial wa
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36

Llemit, CL T., E. C. Larenio, K. Shinohara, et al. "Investigation of Co and Ni co-doping on electronic and magnetic properties of wurtzite ZnO: A DFT+U Study." Journal of Physics: Conference Series 3042, no. 1 (2025): 012020. https://doi.org/10.1088/1742-6596/3042/1/012020.

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Abstract In this work, we investigated the role of cobalt and nickel doping on the electronic properties of wurtzite ZnO using first principles calculations. We consider single doping and double doping where one and two Zn atoms are replaced. For the double doping, the Co-Co, Ni-Ni, and Co-Ni co-doping configurations were explored at different separation distance and magnetic configuration. Through total energy calculations, the two dopants prefer to be near with each other. It was found that Co-Co doping assumes a stable ferromagnetic order, while Ni-Ni and Co-Ni doping assumes an antiferroma
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37

Bianconi, A., A. Clozza, A. Congiu Castellano, et al. "EXPERIMENTAL EVIDENCE OF ITINERANT Cu 3d9 - OXYGEN HOLE MANY BODY CONFIGURATION IN THE HIGH-TC SUPERCONDUCTOR YBa2Cu3O~7." International Journal of Modern Physics B 01, no. 03n04 (1987): 853–62. http://dx.doi.org/10.1142/s0217979287001213.

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Cu L3 x-ray absorption near edge structure (XANES) and Cu L 3 x-ray photoelectron spectroscopy (XPS) of YBa2Cu3O6.5+x are compared. The breakdown of one-electron picture of its electronic structure is reported. The data are interpreted by mixing of Cu 3d9 and of [Formula: see text] (where [Formula: see text] is a hole in the oxygen derived band, ligand hole) many body configuration in the initial state. The localization of Cu 3d9 configuration is indicated by the bare Coulomb interaction Udd~6 eV . The conductivity is assigned to the itinerant [Formula: see text] configuration. The experimenta
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38

Marino, Marco, Elena Molteni, Simona Achilli, Giovanni Onida, and Guido Fratesi. "Ab Initio Electronic, Magnetic, and Optical Properties of Fe Phthalocyanine on Cr2O3(0001)." Molecules 29, no. 12 (2024): 2889. http://dx.doi.org/10.3390/molecules29122889.

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The organic molecules adsorbed on antiferromagnetic surfaces can produce interesting interface states, characterized by charge transfer mechanisms, hybridization of molecular-substrate orbitals, as well as magnetic couplings. Here, we apply an ab initio approach to study the adsorption of Fe phthalocyanine on stoichiometric Cr2O3(0001). The molecule binds via a bidentate configuration forming bonds between two opposite imide N atoms and two protruding Cr ones, making this preferred over the various possible adsorption structures. In addition to the local modifications at these sites, the elect
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39

Mishra, Priyanka, та Carmine Autieri. "Ab Initio Study of the β-Fe2O3 Phase". Molecules 29, № 23 (2024): 5751. https://doi.org/10.3390/molecules29235751.

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We present first-principles results on the electronic and magnetic properties of the cubic bulk β-phase of Fe2O3. Given that all Fe–Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground state. We have analyzed the possible magnetic phases of the β-phase, among which there are ferrimagnets, altermagnets, and Kramers antiferromagnets. While the α-phase is an altermagnet and the γ-phase is a ferrimagnet, we conclude that the magneti
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40

Il’enkov, R. Ya, A. A. Kirpichnikova, and O. N. Prudnikov. "Magneto-optical trap for 6Li atoms formed by elliptically polarised light waves." Quantum Electronics 52, no. 2 (2022): 137–43. http://dx.doi.org/10.1070/qel17974.

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Abstract We report a study of a model of a magneto-optical trap (MOT) for atoms 6Li in the field with configuration produced by the counterpropagating elliptically polarised waves, which are in resonance with the optical transition 2S1/2 → 2P3/2 (λ = 670.977 nm). The model takes into account hyperfine splitting of levels inside the natural linewidth of the optical transition. In contrast to a conventional MOT formed by counterpropagating circularly polarised waves (σ + – σ – configuration), the suggested MOT may provide a deeper sub-Doppler cooling of 6Li atoms.
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41

PARLAK, Cemal, Özgür ALVER, Özge BAĞLAYAN, and Onur DEMİREL. "Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective." Cumhuriyet Science Journal 44, no. 1 (2023): 188–96. http://dx.doi.org/10.17776/csj.1112531.

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Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug alone. In the scope of this work, the possible structural interaction edges, some important electronic properties and the binding energy evaluations of the IBP&amp;amp;PCM system were examined with density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). Further, all the configurations were subjected to biological activity
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42

Obambi, M. A., M. A. Zagrebin, and V. D. Buchelnikov. "Electronic properties of the Mn<sub>3</sub>Z (Z = Ga, Ge) alloys: first-principles studies." Известия Российской академии наук. Серия физическая 87, no. 4 (2023): 481–84. http://dx.doi.org/10.31857/s0367676522700855.

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The structural and electronic properties of Mn3Z alloys (Z = Ga, Ge) are studied ab initio. It is shown that in the cubic and tetragonal phases, the configuration with antiparallel orientation of magnetic moments of Mn atoms on different sublattices is energetically favorable. Calculations of the electronic densities of states show that the spin polarization of the tetragonal phase is about 60%. The results obtained are in good agreement with the experimental data.
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43

Vrábel, Viktor, Július Sivý, Peter Šafař, and Jozefína Žúžiová. "Crystal, molecular and electronic structure of (5S,8aS)-5-methyl-4,6,7,8,8a,9-hexahydrothieno-[ 3,2-f] indolizinium iodide." Acta Chimica Slovaca 7, no. 2 (2014): 73–76. http://dx.doi.org/10.2478/acs-2014-0013.

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Abstract The molecules of the title compound, C11H16NS·I, crystallize as single enantiomer with two stereogenic centre, their absolute configuration were confirmed by anomalous dispersion effects in diffraction measurements on the crystals. The conformation of the pyrrolidine ring is close to that of an envelope, with the flap atom N1 displaced by 0.661 (2) A from the plane of the oder remaining four atoms. The central six-membered ring of the indolizine moiety adopt a half-chair conformation with atom C5 displaced by -0.686 (2) Å from the plane of the oder remaining five atoms. The crystal st
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44

Neoustroev, S. A. "Binding Energy of Cubic Carbon Atoms." Proceedings of Universities. Electronics 26, no. 6 (2021): 580–83. http://dx.doi.org/10.24151/1561-5405-2021-26-6-580-583.

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Energy spectrum of gas particles in plasma is broad, ranging from fractions to 10s of electron volts. Proportion of particles with required energetic parameters, participating in cubic carbon c-C synthesis, is small. External energy deposition can transfer an inert carbon atom to active state and change its electronic configuration. Binding energy of c-C atom depends on energy sources interaction. In this work, the calculations found the binding energy value that was compared with value of energy of the bond between the carbon atoms in ethane. The advisability of external source, activated car
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45

Mananghaya, Michael, Emmanuel Rodulfo, Gil Nonato Santos, Al Rey Villagracia, and Alvin Noe Ladines. "Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms." Journal of Nanomaterials 2012 (2012): 1–14. http://dx.doi.org/10.1155/2012/104891.

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This study addresses the inherent difficulty in synthesizing single-walled carbon nanotubes (SWCNTs) with uniform chirality and well-defined electronic properties through the introduction of dopants, topological defects, and intercalation of metals. Depending on the desired application, one can modify the electronic and magnetic properties of SWCNTs through an appropriate introduction of imperfections. This scheme broadens the application areas of SWCNTs. Under this motivation, we present our ongoing investigations of the following models: (i) (10, 0) and (5, 5) SWCNT doped with nitrogen (CNxN
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46

Monteiro Carvalho, Ana Claudia, Thiago Augusto De Souza, Fernando Sato, and Mirian L.N.Mota Mello. "Semiconducting to metallic transition in CX(BN)Y nanotubes: effects of C stripes in BN basis." Quarks: Brazilian Electronic Journal of Physics, Chemistry and Materials Science 4 (February 12, 2022): 1–15. http://dx.doi.org/10.34019/2674-9688.2022.v4.34804.

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In this work, we study the structural and electronic properties of CX(BN)Y nanotubes, varying the CX concentration in the BN base structure. The developed work was done combining semiempirical, density functional theory (DFT) and Green’s function calculation methods. In the first part, we shown by structure energies that the distribution of B − C, C − N, C − C, and B − C chemical bonds greatly influence the structural stabilization of the nanotubes and the integration of the carbo (C) atoms within the CX(BN)Y systems has a strong dependence on the atomic distribution of B, C, and N atoms. In t
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47

Sirirak, Jitnapa, David J. Harding, Phimphaka Harding, Lujia Liu, and Shane G. Telfer. "Solvatomorphism and Electronic Communication in FeIII N,N-Bis(salicylidene)-1,3-propanediamine Dimers." Australian Journal of Chemistry 68, no. 5 (2015): 766. http://dx.doi.org/10.1071/ch14441.

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The reaction of H2salpn (H2salpn = N,N′-bis(salicylidene)-1,3-propanediamine) with Fe(ClO4)3 in a ratio of 1 : 1 and 3 : 2, leads to dark red crystals of the solvatomorphs [(salpn)Fe(μ2-salpn)Fe(salpn)]·0.5MeOH (1) and [(salpn)Fe(μ2-salpn)Fe(salpn)]·MeOH (2), respectively. X-Ray crystallographic studies reveal a slightly distorted octahedral geometry and meridional configuration of the N and O donor atoms with one of the salpn ligands acting as a bridge between the two FeIII atoms to create a dimer. The Fe–N/O bond distances for both dimers indicate that the Fe centres are high spin. Supramole
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48

Honma, Kenji, and David E. Clemmer. "The Importance of Electron Transfer Mechanism in Reactions of Neutral Transition Metal Atoms." Laser Chemistry 15, no. 2-4 (1995): 209–20. http://dx.doi.org/10.1155/1995/25319.

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Reaction kinetics of ground, Ti(a3F) and V(a4F), and excited, Ti(a5F) and V(a6D), states atoms with some simple molecules have been studied by a discharge-flow tube technique. Laser-induced fluorescence (LIF) was used to determine the concentration of the metal atoms as a function of the flow rate of the reactant molecule to obtain effective bimolecular rate constants. The rate constants of reactions with OX (X = O, N, N2) and H2S show strong inverse correlation with effective ionization potentials (I.P.-Eel, where I.P. and Eel are ionization potential and electronic energy of metal atom) of t
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49

Robles-Navarro, Andrés, Carlos Cárdenas, and Patricio Fuentealba. "Electronegativity under Confinement." Molecules 26, no. 22 (2021): 6924. http://dx.doi.org/10.3390/molecules26226924.

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The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the reactivity properties of atoms can change, and, thus, the bond patterns in molecules and solids are affected. In this work, we studied the effects of high pressure modeled by a confining potential on different definitions of electronegativity and, additionally, tested the accuracy of first-order perturbation theory in the context of density fu
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50

Gadiyak, Grigorii V., Yurii N. Morokov, and Mojmír Tomášek. "Quantum-chemical analysis of small silver clusters." Collection of Czechoslovak Chemical Communications 52, no. 7 (1987): 1652–57. http://dx.doi.org/10.1135/cccc19871652.

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Total energy calculations of three- and four-atomic silver clusters have been performed by the spin-polarized version of the CNDO/2 method to get the most stable equilibrium geometries, atomization energies, and charge and spin distribution on the atoms for three different basis sets: {s}, {sp}, and {spd}. When viewed from the equilateral triangle and square geometries, the last electronic configuration, i.e. the {spd} one, appears to be most stable with respect to the geometrical deformations considered. In this case, the behaviour of the atoms of both clusters resembles that of hard spheres
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