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Articles de revues sur le sujet « Van der Waals structures »

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Publié le 15 mars 2025

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1

Ren, Ya-Ning, Yu Zhang, Yi-Wen Liu et Lin He. « Twistronics in graphene-based van der Waals structures ». Chinese Physics B 29, no 11 (octobre 2020) : 117303. http://dx.doi.org/10.1088/1674-1056/abbbe2.

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2

Fife, Paul C., et Xiao-Ping Wang. « Periodic structures in a van der Waals fluid ». Proceedings of the Royal Society of Edinburgh : Section A Mathematics 128, no 2 (1998) : 235–50. http://dx.doi.org/10.1017/s0308210500012762.

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A system of partial differential equations modelling a van der Waals fluid or an elastic medium with nonmonotone pressure-density relation is studied. As the system changes type, regularisations are considered. The existence of one-dimensional periodic travelling waves, with prescribed average density in a certain range, average velocity and wavelength, is proved. They exhibit layer structure when the regularisation parameter is small. Similarities with the Cahn–Hilliard equation are explored.
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3

Wang, Yanli, et Yi Ding. « The electronic structures of group-V–group-IV hetero-bilayer structures : a first-principles study ». Physical Chemistry Chemical Physics 17, no 41 (2015) : 27769–76. http://dx.doi.org/10.1039/c5cp04815j.

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Zhou, Kun, Liya Wang, Ruijie Wang, Chengyuan Wang et Chun Tang. « One Dimensional Twisted Van der Waals Structures Constructed by Self-Assembling Graphene Nanoribbons on Carbon Nanotubes ». Materials 15, no 22 (18 novembre 2022) : 8220. http://dx.doi.org/10.3390/ma15228220.

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Twisted van der Waals heterostructures were recently found to possess unique physical properties, such as superconductivity in magic angle bilayer graphene. Owing to the nonhomogeneous stacking, the energy of twisted van der Waals heterostructures are often higher than their AA or AB stacking counterpart, therefore, fabricating such structures remains a great challenge in experiments. On the other hand, one dimensional (1D) coaxial van der Waals structures has less freedom to undergo phase transition, thus offer opportunity for fabricating the 1D cousin of twisted bilayer graphene. In this work, we show by molecular dynamic simulations that graphene nanoribbons can self-assemble onto the surface of carbon nanotubes driven by van der Waals interactions. By modifying the size of the carbon nanotubes or graphene nanoribbons, the resultant configurations can be controlled. Of particular interest is the formation of twisted double walled carbon nanotubes whose chiral angle difference can be tuned, including the 1.1° magic angle. Upon the longitudinal unzipping of such structures, twisted bilayer graphene nanoribbons can be obtained. As the longitudinal unzipping of carbon nanotubes is a mature technique, we expect the strategy proposed in this study to stimulate experimental efforts and promote the fast growing research in twistronics.
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FINKELSTEIN, ALEXEI V., MICHAEL Y. LOBANOV, NIKITA V. DOVIDCHENKO et NATALIA S. BOGATYREVA. « MANY-ATOM VAN DER WAALS INTERACTIONS LEAD TO DIRECTION-SENSITIVE INTERACTIONS OF COVALENT BONDS ». Journal of Bioinformatics and Computational Biology 06, no 04 (août 2008) : 693–707. http://dx.doi.org/10.1142/s0219720008003606.

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Strict physical theory and numerical calculations show that a specific coupling of many-atom van der Waals interactions with covalent bonding can significantly (half as much) increase the strength of attractive dispersion interactions when the direction of interaction coincides with the direction of the covalent bond, and decrease this strength when the direction of interaction is perpendicular to the direction of the covalent bond. The energy effect is comparable to that caused by the replacement of atoms (e.g. N by C or O ) in conventional pairwise van der Waals interactions. Analysis of protein structures shows that they bear an imprint of this effect. This means that many-atom van der Waals interactions cannot be ignored in refinement of protein structures, in simulations of their folding, and in prediction of their binding affinities.
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Annamalai, Meenakshi, Kalon Gopinadhan, Sang A. Han, Surajit Saha, Hye Jeong Park, Eun Bi Cho, Brijesh Kumar, Abhijeet Patra, Sang-Woo Kim et T. Venkatesan. « Surface energy and wettability of van der Waals structures ». Nanoscale 8, no 10 (2016) : 5764–70. http://dx.doi.org/10.1039/c5nr06705g.

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Forest, Susan E., et Robert L. Kuczkowski. « The Structures of Cyclopropane−Amine van der Waals Complexes ». Journal of the American Chemical Society 118, no 1 (janvier 1996) : 217–24. http://dx.doi.org/10.1021/ja952849z.

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8

Deilmann, Thorsten, Michael Rohlfing et Ursula Wurstbauer. « Light–matter interaction in van der Waals hetero-structures ». Journal of Physics : Condensed Matter 32, no 33 (19 mai 2020) : 333002. http://dx.doi.org/10.1088/1361-648x/ab8661.

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9

Quan, Silong, Linghui He et Yong Ni. « Tunable mosaic structures in van der Waals layered materials ». Physical Chemistry Chemical Physics 20, no 39 (2018) : 25428–36. http://dx.doi.org/10.1039/c8cp04360d.

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10

King, Benjamin T., Bruce C. Noll et Josef Michl. « Cation-π Interactions in the Solid State : Crystal Structures of M+(benzene)2CB11Me12- (M = Tl, Cs, Rb, K, Na) and Li+(toluene)CB11Me12- ». Collection of Czechoslovak Chemical Communications 64, no 6 (1999) : 1001–12. http://dx.doi.org/10.1135/cccc19991001.

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In these crystal structures, the relatively weak electrostatic interactions between the bulky CB11Me12- anion and the title cations permit cation-π interactions in the solid state. In all cases, single-crystal X-ray diffraction analysis reveals η6-arene-cation interactions within 10% of the expected van der Waals distance. The Tl+, Cs+, Rb+, and K+ structures are isomorphous, with the benzene molecules sandwiching the cation and four anions equatorially disposed in a nearly square arrangement. Both the cation and the near-square of closest anions are positioned to interact favorably with the local dipoles of benzene. The smaller Na+ crystallizes in polymeric chains with a nearly tetrahedrally coordinated cation in van der Waals contact with two anions and two benzene molecules in a tilted-sandwich arrangement. The Li+ structure possesses two motifs, a simple van der Waals sandwich of a toluene molecule and an anion, and chains of half-occupied toluene-Li complexes on inversion centers between anions. The simple van der Waals model is reasonably accurate for the cation-arene distances, only slightly underestimating the separation (2-10% deviation), with worse agreement for the smaller cations.
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11

Petrusová, Helena, Zdeněk Havlas, Pavel Hobza et Rudolf Zahradník. « A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates ». Collection of Czechoslovak Chemical Communications 53, no 11 (1988) : 2495–502. http://dx.doi.org/10.1135/cccc19882495.

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Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.
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12

Zhao, Lu, Lijuan Zhang, Houfu Song, Hongda Du, Junqiao Wu, Feiyu Kang et Bo Sun. « Incoherent phonon transport dominates heat conduction across van der Waals superlattices ». Applied Physics Letters 121, no 2 (11 juillet 2022) : 022201. http://dx.doi.org/10.1063/5.0096861.

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Heat conduction mechanisms in superlattices could be different across different types of interfaces. Van der Waals superlattices are structures physically assembled through weak van der Waals interactions by design and may host properties beyond the traditional superlattices limited by lattice matching and processing compatibility, offering a different type of interface. In this work, natural van der Waals (SnS)1.17(NbS2)n superlattices are synthesized, and their thermal conductivities are measured by time-domain thermoreflectance as a function of interface density. Our results show that heat conduction of (SnS)1.17(NbS2)n superlattices is dominated by interface scattering when the coherent length of phonons is larger than the superlattice period, indicating that incoherent phonon transport dominates through-plane heat conduction in van der Waals superlattices even when the period is atomically thin and abrupt, in contrast to conventional superlattices. Our findings provide valuable insights into the understanding of the thermal behavior of van der Waals superlattices and devise approaches for effective thermal management of superlattices depending on the distinct types of interfaces.
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13

Böttcher, O., V. Meyer et D. H. Sutter. « On the Validity of Additivity Rules for the Molecular Magnetizability Tensor and the Molecular g-Tensor in van der Waals Complexes. A Rotational Zeeman Effect Study o f 1,1-Dideutero-Cyclopropane ». Zeitschrift für Naturforschung A 49, no 4-5 (1 mai 1994) : 585–88. http://dx.doi.org/10.1515/zna-1994-4-510.

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AbstractThe molecular g-tensor and the magnetic susceptibility anisotropy of cyclopropane were deter­ mined by a microwave Fourier transform study of the rotational Zeeman effect of its 1,1-dideuterated isotopomer. The results g⊥ = 0.02675(23), g∥ = 0.06998(23), and ξ⊥ - ξ ∥ = 8.80(31) · 10-6 erg G-2 mol-2 are in agreement with values determinea indirectly from van der Waals complexes. This finding provides experimental evidence that in van der Waals molecules additivity rules might hold to a high degree of approximation for both types of tensors. Rotational Zeeman effect studies of van der Waals complexes may thus provide valuable extra information on their structures.
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14

Saito, Yuta, Paul Fons, Kirill V. Mitrofanov, Kotaro Makino, Junji Tominaga, John Robertson et Alexander V. Kolobov. « Chalcogenide van der Waals superlattices : a case example of interfacial phase-change memory ». Pure and Applied Chemistry 91, no 11 (26 novembre 2019) : 1777–86. http://dx.doi.org/10.1515/pac-2019-0105.

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Abstract 2D van der Waals chalcogenides such as topological insulators and transition-metal dichalcogenides and their heterostructures are now at the forefront of semiconductor research. In this paper, we discuss the fundamental features and advantages of van der Waals bonded superlattices over conventional superlattices made of 3D materials and describe in more detail one practical example, namely, interfacial phase change memory based on GeTe–Sb2Te3 superlattice structures.
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15

Toksumakov, A. N., V. S. Baidyshev, D. G. Kvashnin et Z. I. Popov. « Bonding Duality and Optoelectronic Properties of Bilayer Carbon Structures Based on the T12 Phase and Penta-Graphene ». JETP Letters 117, no 6 (mars 2023) : 441–48. http://dx.doi.org/10.1134/s0021364023600283.

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Bilayer compounds of two-dimensional T12 phase carbon allotrope and penta-graphene have been studied using the electron density functional theory. The stability of the considered two-dimensional structures with different types of stacking order at different temperatures has been estimated from the calculated phonon spectra and molecular dynamics simulation. The stability of the two-dimensional planar structure up to 1350 K has been demonstrated. It has been shown that bilayer penta-graphene compounds with the AA' and AB' stacking orders have energy minima both in the state with the van der Waals interaction and in the form of covalently bonded layers in the AA-T12 and T12 phases. The barrier for the transition between covalently and van der Waals bonded AA' and AB' stacking orders has been analyzed. The calculated electronic and optical characteristics show that the band gap in the case of covalent bonding is much narrower than that in the case of van der Waals bonding.
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16

Zhou, Congcong, Xiaodan Li et Taotao Hu. « Structural and Electronic Properties of Heterostructures Composed of Antimonene and Monolayer MoS2 ». Nanomaterials 10, no 12 (27 novembre 2020) : 2358. http://dx.doi.org/10.3390/nano10122358.

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Antimonene is found to be a promising material for two-dimensional optoelectronic equipment due to its broad band gap and high carrier mobility. The van der Waals heterostructure, as a unique structural unit for the study of photoelectric properties, has attracted great attention. By using ab initio density functional theory with van der Waals corrections, we theoretically investigated the structural and electronic properties of the heterostructures composed of antimonene and monolayer MoS2. Our results revealed that the Sb/MoS2 hetero-bilayer is an indirect semiconductor with type-II band alignment, which implies the spatial separation of photogenerated electron–hole pairs. Due to the weak van der Waals interlayer interactions between the adjacent sheets of the hetero-bilayer systems, the band structures of isolated antimonene and monolayer MoS2 are preserved. In addition, a tunable band gap in Sb/MoS2 hetero-bilayer can be realized by applying in-plane biaxial compressing/stretching. When antimonene and monolayer MoS2 are stacked into superlattices, the indirect semiconductors turn into direct semiconductors with the decreased band gaps. Our results show that the antimonene-based hybrid structures are good candidate structures for photovoltaic devices.
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17

Browning, Robert, Paul Plachinda, Prasanna Padigi, Raj Solanki et Sergei Rouvimov. « Growth of multiple WS2/SnS layered semiconductor heterojunctions ». Nanoscale 8, no 4 (2016) : 2143–48. http://dx.doi.org/10.1039/c5nr08006a.

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Michałowski, Paweł Piotr, Piotr Caban et Jacek Baranowski. « Secondary ion mass spectrometry investigation of carbon grain formation in boron nitride epitaxial layers with atomic depth resolution ». Journal of Analytical Atomic Spectrometry 34, no 5 (2019) : 848–53. http://dx.doi.org/10.1039/c9ja00004f.

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19

Azadi, Sam, et Graeme J. Ackland. « The role of van der Waals and exchange interactions in high-pressure solid hydrogen ». Physical Chemistry Chemical Physics 19, no 32 (2017) : 21829–39. http://dx.doi.org/10.1039/c7cp03729e.

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20

Saeki, Hidenori, Daisuke Sakamaki, Hideki Fujiwara et Shu Seki. « Extreme multi-point van der Waals interactions : isolable dimers of phthalocyanines substituted with pillar-like azaacenes ». Chemical Science 10, no 39 (2019) : 8939–45. http://dx.doi.org/10.1039/c9sc01739a.

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21

Latychevskaia, Tatiana, Colin Robert Woods, Yi Bo Wang, Matthew Holwill, Eric Prestat, Sarah J. Haigh et Kostya S. Novoselov. « Convergent beam electron diffraction of multilayer Van der Waals structures ». Ultramicroscopy 212 (mai 2020) : 112976. http://dx.doi.org/10.1016/j.ultramic.2020.112976.

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22

Tang, Kewei, et Weihong Qi. « Moiré‐Pattern‐Tuned Electronic Structures of van der Waals Heterostructures ». Advanced Functional Materials 30, no 32 (3 juin 2020) : 2002672. http://dx.doi.org/10.1002/adfm.202002672.

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23

Saito, Yuta, Paul Fons, Alexander V. Kolobov et Junji Tominaga. « Self‐organized van der Waals epitaxy of layered chalcogenide structures ». physica status solidi (b) 252, no 10 (11 août 2015) : 2151–58. http://dx.doi.org/10.1002/pssb.201552335.

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Bawari, Sumit, Nisheal M. Kaley, Shubhadeep Pal, Thazhe Veettil Vineesh, Shamasree Ghosh, Jagannath Mondal et Tharangattu N. Narayanan. « On the hydrogen evolution reaction activity of graphene–hBN van der Waals heterostructures ». Physical Chemistry Chemical Physics 20, no 22 (2018) : 15007–14. http://dx.doi.org/10.1039/c8cp01020j.

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Buckingham, A. D., et P. W. Fowler. « A model for the geometries of Van der Waals complexes ». Canadian Journal of Chemistry 63, no 7 (1 juillet 1985) : 2018–25. http://dx.doi.org/10.1139/v85-334.

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Structures of Van der Waals complexes are predicted by a simple model based on electrostatic interaction between the monomers. Point multipoles are assigned to the atoms and embedded in hard spheres to represent short-range repulsions. Structures deduced for some 29 complexes are in agreement with experiment, and numerous predictions are made.
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Fonrouge, Ana, Florencia Cecchi, Pablo Alborés, Ricardo Baggio et Fabio D. Cukiernik. « Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes ». Acta Crystallographica Section C Crystal Structure Communications 69, no 2 (29 janvier 2013) : 204–8. http://dx.doi.org/10.1107/s0108270113002485.

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Crystal structures are presented for two members of the homologous series of 1,2-dibromo-4,5-dialkoxybenzenes,viz.those with decyloxy and hexadecyloxy substituents, namely 1,2-dibromo-4,5-bis(decyloxy)benzene, C26H44Br2O2, (II), and 1,2-dibromo-4,5-bis(hexadecyloxy)benzene, C38H68Br2O2, (III). The relative influences which halogen bonding, π–π stacking and van der Waals interactions have on these structures are analysed and the results compared with those already found for the lightest homologue, 1,2-dibromo-4,5-dimethoxybenzene, (I) [Cukiernik, Zelcer, Garland & Baggio (2008).Acta Cryst.C64, o604–o608]. The results confirm that the prevalent interactions stabilizing the structures of (II) and (III) are van der Waals contacts between the aliphatic chains. In the case of (II), weak halogen C—Br...(Br—C)′ interactions are also present and contribute to the stability of the structure. In the case of (III), van der Waals interactions between the aliphatic chains are almost exclusive, weaker C—Br...π interactions being the only additional interactions detected. The results are in line with commonly accepted models concerning trends in crystal stability along a homologous series (as measured by their melting points), but the earlier report forn= 1, and the present report forn= 10 and 16, are among the few providing single-crystal information validating the hypothesis.
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Slassi, Amine, David Cornil et Jérôme Cornil. « Theoretical characterization of the electronic properties of heterogeneous vertical stacks of 2D metal dichalcogenides containing one doped layer ». Physical Chemistry Chemical Physics 22, no 25 (2020) : 14088–98. http://dx.doi.org/10.1039/d0cp01878c.

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Menshchikova, T. V., I. P. Rusinov, P. Golub, I. Yu Sklyadneva, R. Heid, A. Isaeva, V. M. Kuznetsov et E. V. Chulkov. « Two- and one-dimensional quantum spin Hall states in stanene-functionalized GaTe and InTe matrices ». Journal of Materials Chemistry C 7, no 26 (2019) : 7929–37. http://dx.doi.org/10.1039/c9tc01823a.

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Wang, Bao-Ji, Xiao-Hua Li, Ruiqi Zhao, Xiao-Lin Cai, Wei-Yang Yu, Wei-Bin Li, Zhen-Shen Liu, Li-Wei Zhang et San-Huang Ke. « Electronic structures and enhanced photocatalytic properties of blue phosphorene/BSe van der Waals heterostructures ». Journal of Materials Chemistry A 6, no 19 (2018) : 8923–29. http://dx.doi.org/10.1039/c8ta01019f.

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Cui, Teng, Kevin Yip, Aly Hassan, Guorui Wang, Xingjian Liu, Yu Sun et Tobin Filleter. « Graphene fatigue through van der Waals interactions ». Science Advances 6, no 42 (octobre 2020) : eabb1335. http://dx.doi.org/10.1126/sciadv.abb1335.

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Graphene is often in contact with other materials through weak van der Waals (vdW) interactions. Of particular interest is the graphene-polymer interface, which is constantly subjected to dynamic loading in applications, including flexible electronics and multifunctional coatings. Through in situ cyclic loading, we directly observed interfacial fatigue propagation at the graphene-polymer interface, which was revealed to satisfy a modified Paris’ law. Furthermore, cyclic loading through vdW contact was able to cause fatigue fracture of even pristine graphene through a combined in-plane shear and out-of-plane tear mechanism. Shear fracture was found to mainly initiate at the fold junctions induced by cyclic loading and propagate parallel to the loading direction. Fracture mechanics analysis was conducted to explain the kinetics of an exotic self-tearing behavior of graphene during cyclic loading. This work offers mechanistic insights into the dynamic reliability of graphene and graphene-polymer interface, which could facilitate the durable design of graphene-based structures.
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Alam, Qaisar, S. Muhammad, M. Idrees, Nguyen V. Hieu, Nguyen T. T. Binh, C. Nguyen et Bin Amin. « First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers ». RSC Advances 11, no 24 (2021) : 14263–68. http://dx.doi.org/10.1039/d0ra10808a.

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Pham, Thi Hue, Hamid Ullah, Aamir Shafique, Hye Jung Kim et Young-Han Shin. « Enhanced out-of-plane electromechanical response of Janus ZrSeO ». Physical Chemistry Chemical Physics 23, no 30 (2021) : 16289–95. http://dx.doi.org/10.1039/d1cp00119a.

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Hušák, Michal, Bohumil Kratochvíl, Ivana Císařová et Alexandr Jegorov. « Crystal Structures of Two New Cyclosporin Clathrates ». Collection of Czechoslovak Chemical Communications 65, no 12 (2000) : 1950–58. http://dx.doi.org/10.1135/cccc20001950.

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Two isomorphous clathrates formed by dihydrocyclosporin A or cyclosporin V with tert-butyl methyl ether are reported and compared with the structures of related P21-symmetry cyclosporin clathrates. The cyclosporin molecules in both structures are associated via van der Waals interactions forming cavities occupied by solvent molecules (cyclosporin : tert-butyl methyl ether is 1 : 2).
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Deng, Zhongxun, et Xianhui Wang. « Strain engineering on the electronic states of two-dimensional GaN/graphene heterostructure ». RSC Advances 9, no 45 (2019) : 26024–29. http://dx.doi.org/10.1039/c9ra03175h.

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Krupa, Justyna, Maria Wierzejewska et Jan Lundell. « Structure and IR Spectroscopic Properties of HNCO Complexes with SO2 Isolated in Solid Argon ». Molecules 26, no 21 (25 octobre 2021) : 6441. http://dx.doi.org/10.3390/molecules26216441.

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FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van der Waals structures. Upon annealing, complexes of the 1:2 stoichiometry were detected, as well.
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Chen, Yicong, Jun Chen et Zhibing Li. « Cold Cathodes with Two-Dimensional van der Waals Materials ». Nanomaterials 13, no 17 (28 août 2023) : 2437. http://dx.doi.org/10.3390/nano13172437.

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Two-dimensional van der Waals materials could be used as electron emitters alone or stacked in a heterostructure. Many significant phenomena of two-dimensional van der Waals field emitters have been observed and predicted since the landmark discovery of graphene. Due to the wide variety of heterostructures that integrate an atomic monolayer or multilayers with insulator nanofilms or metallic cathodes by van der Waals force, the diversity of van der Waals materials is large to be chosen from, which are appealing for further investigation. Until now, increasing the efficiency, stability, and uniformity in electron emission of cold cathodes with two-dimensional materials is still of interest in research. Some novel behaviors in electron emission, such as coherence and directionality, have been revealed by the theoretical study down to the atomic scale and could lead to innovative applications. Although intensive emission in the direction normal to two-dimensional emitters has been observed in experiments, the theoretical mechanism is still incomplete. In this paper, we will review some late progresses related to the cold cathodes with two-dimensional van der Waals materials, both in experiments and in the theoretical study, emphasizing the phenomena which are absent in the conventional cold cathodes. The review will cover the fabrication of several kinds of emitter structures for field emission applications, the state of the art of their field emission properties and the existing field emission model. In the end, some perspectives on their future research trend will also be given.
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Sulaiman, Media. « Vibrational frequencies of entrance and exit channels of CH4 with the radical Cl atom in the van der Waals region ». Journal of Zankoy Sulaimani - Part A 25, no 1 (20 juin 2023) : 8. http://dx.doi.org/10.17656/jzs.10905.

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Vibrational frequencies in the C-H stretching region, equilibrium structures, and the minimum energy of entrance and exit channels of radical chlorine attached to the methane molecule via van der Waals bonds are predicted via ab initio calculations. MP2 theory at the AUG-cc-pVDZ basis set is used for the calculations. Two equilibrium structures at minimum energies are predicted. A radical Cl atom attached by van der Waals bonds to a specific H atom in the CH 4 molecules in one structure. This structure has two bands of C-H vibration frequencies at 3212 cm-1 and 3222 cm -1 that are higher than the C-H vibration of pure CH4. In the second structure at the entrance channel, the chlorine atom connects to a face (tetrahedron) of CH4 by a van der Waals bond that has a deeper minimum of energy than the first structure. The rear structure has two C-H stretches of 3197 cm -1 and 3199 cm -1. Finally, the minimum energy is predicted for both the first and second structures in the entrance channel, with relative energies of -2.2 kJ mol-1 and -4.6 kJ mol-1, respectively. The structure of the exit channel shows a relative minimum energy of 25.7 kJ mol-1. Our results of the IR spectrum of harmonic vibrational frequencies are original.
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38

Kaźmierczak, Michał, et Andrzej Katrusiak. « The shortest chalcogen...halogen contacts in molecular crystals ». Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no 5 (19 septembre 2019) : 865–69. http://dx.doi.org/10.1107/s2052520619011004.

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The survey of the shortest contacts in structures deposited in the Cambridge Structural Database shows that chalcogen...halogen, halogen...halogen and chalcogen...chalcogen interactions can compete as cohesion forces in molecular crystals. The smallest parameter δ (defined as the interatomic distance minus the sum of relevant van der Waals radii) for Ch...X contacts between chalcogens (Ch: S, Se) and halogens (X: F, Cl, Br, I) is present only in 0.86% out of 30 766 deposited structures containing these atoms. Thus, in less than 1% of these structures can the Ch...X forces be considered as the main type of cohesion forces responsible for the molecular arrangement. Among the 263 structures with the shortest Ch...X contact, there are four crystals where no contacts shorter than the sums of van der Waals radii are present (so-called loose crystals). The smallest δ criterion has been used for distinguishing between the bonding (covalent bond) and non-bonding contacts and for validating the structural models of crystals.
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39

Pham, Khang D., Lam V. Tan, M. Idrees, Bin Amin, Nguyen N. Hieu, Huynh V. Phuc, Le T. Hoa et Nguyen V. Chuong. « Electronic structures, and optical and photocatalytic properties of the BP–BSe van der Waals heterostructures ». New Journal of Chemistry 44, no 35 (2020) : 14964–69. http://dx.doi.org/10.1039/d0nj03236k.

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40

Yagmurcukardes, M., Y. Sozen, M. Baskurt, F. M. Peeters et H. Sahin. « Interface-dependent phononic and optical properties of GeO/MoSO heterostructures ». Nanoscale 14, no 3 (2022) : 865–74. http://dx.doi.org/10.1039/d1nr06534c.

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The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations.
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41

Rosul, Md Golam, Doeon Lee, David H. Olson, Naiming Liu, Xiaoming Wang, Patrick E. Hopkins, Kyusang Lee et Mona Zebarjadi. « Thermionic transport across gold-graphene-WSe2 van der Waals heterostructures ». Science Advances 5, no 11 (novembre 2019) : eaax7827. http://dx.doi.org/10.1126/sciadv.aax7827.

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Solid-state thermionic devices based on van der Waals structures were proposed for nanoscale thermal to electrical energy conversion and integrated electronic cooling applications. We study thermionic cooling across gold-graphene-WSe2-graphene-gold structures computationally and experimentally. Graphene and WSe2 layers were stacked, followed by deposition of gold contacts. The I-V curve of the structure suggests near-ohmic contact. A hybrid technique that combines thermoreflectance and cooling curve measurements is used to extract the device ZT. The measured Seebeck coefficient, thermal and electrical conductance, and ZT values at room temperatures are in agreement with the theoretical predictions using first-principles calculations combined with real-space Green’s function formalism. This work lays the foundation for development of efficient thermionic devices.
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42

Björkman, Torbjörn. « Testing several recent van der Waals density functionals for layered structures ». Journal of Chemical Physics 141, no 7 (21 août 2014) : 074708. http://dx.doi.org/10.1063/1.4893329.

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43

Hu, Wei, et Jinlong Yang. « Two-dimensional van der Waals heterojunctions for functional materials and devices ». Journal of Materials Chemistry C 5, no 47 (2017) : 12289–97. http://dx.doi.org/10.1039/c7tc04697a.

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Two-dimensional (2D) van der Waals heterojunctions combining the electronic structures of such 2D materials have been predicted theoretically and synthesized experimentally to expect more new properties and potential applications far beyond corresponding 2D materials.
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44

Li, Longhua, et Weidong Shi. « Tuning electronic structures of Sc2CO2/MoS2 polar–nonpolar van der Waals heterojunctions : interplay of internal and external electric fields ». Journal of Materials Chemistry C 5, no 32 (2017) : 8128–34. http://dx.doi.org/10.1039/c7tc02384g.

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45

Duvinage, Daniel, Artem Schröder, Enno Lork et Jens Beckmann. « New crystal structures of alkali metal tetrakis(pentafluorophenyl)borates ». Main Group Metal Chemistry 43, no 1 (21 juin 2020) : 99–101. http://dx.doi.org/10.1515/mgmc-2020-0011.

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AbstractThe crystal structures of the salts [Li(1,2-F2C6H4)] [B(C6F5)4] (1) and Cs[B(C6F5)4] (2) comprise six Li···F contacts (1.965(3) − 2.312(3) Å) and twelve Cs···F contacts (3.0312(1) − 3.7397(2) Å), respectively, which are significantly shorter than the sum of van der Waals radii (3.29 and 4.90 Å).
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46

Eric, W. Martin, Jason Horng, G. Ruth Hanna, Eunice Paik, Michael-Henr Wentzel, Hui Deng et T. Cundiff Steven. « Encapsulation narrows excitonic homogeneous linewidth of exfoliated MoSe2 monolayer ». EPJ Web of Conferences 205 (2019) : 06021. http://dx.doi.org/10.1051/epjconf/201920506021.

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We use collinear multidimensional coherent spectroscopy to measure van der Waals structures with a nearly diffraction-limited spot size. Encapsulation by boron nitride narrows the homogeneous and inhomogeneous linewidths of excitonic resonances in MoSe2.
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47

Sun, Xiao Yan, Dan Qiao, Long Qiang et Shu Guang Xiang. « Effects of Different Zeolite Cluster Model on the Simulation of Benzene Adsorption by ONIOM3 Method ». Advanced Materials Research 884-885 (janvier 2014) : 204–7. http://dx.doi.org/10.4028/www.scientific.net/amr.884-885.204.

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The influence of different cluster model structures to adsorption of benzene have been investigated by three H-ZSM-5 zeolite cluster models of different structures. The size of three cluster models are 15T, 33T and 36T. The ONIOM adsorption energies of benzene on the three H-ZSM-5 zeolite are-8.48 kcal/mol, -26 kcal/mol and-20.15 kcal/mol, respectively. The results derived in this study show that, zeolite cluster model is more bigger, the adsorption energies of benzene can be greater. These are because the small cluster model ignores the van der Waals interaction framework structure of zeolite. The difference between 33T and 36T cluster model calculations indicate that different quantum clusters of the same size can infulence the simulation results in some degree. In order to reflect the van der Waals interaction of zeolite micropore structure, the zeolite cluter model should include the cage structures like 33T model on simulation process of adsorption.
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48

Das, Saunak, Johannes Fiedler, Oliver Stauffert, Michael Walter, Stefan Yoshi Buhmann et Martin Presselt. « Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes ». Physical Chemistry Chemical Physics 22, no 40 (2020) : 23295–306. http://dx.doi.org/10.1039/d0cp02863k.

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Van der Waals potentials determine supramolecular structures of molecules in ground and long-lived electronically excited states. We investigate how macroscopic quantum electrodynamics can be used to efficiently describe such potentials based on (TD)DFT-derived polarizabilities.
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49

Lv, Weiqiang, Yaxing Zhu, Yinghua Niu, Weirong Huo, Kang Li, Gaolong Zhu, Yachun Liang, Wenzhan Wu et Weidong He. « Assembly of anisotropic one dimensional Ag nanostructures through orientated attachment : on-axis or off-axis growth ? » RSC Advances 5, no 27 (2015) : 20783–87. http://dx.doi.org/10.1039/c5ra02018b.

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van der Waals interaction (vdW) in both on-axis and off-axis attachments of 1D Ag nano-structures are investigated by molecular static calculations to understand the thermodynamics of 1D OA growth from an energy point of view.
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50

Liu, Xiaozhi, Ang Gao, Qinghua Zhang, Yaxian Wang, Yangyang Zhang, Yangfan Li, Xing Zhang, Lin Gu, Jinsong Hu et Dong Su. « One-dimensional ionic-bonded structures in NiSe nanowire ». Applied Physics Letters 125, no 26 (23 décembre 2024). https://doi.org/10.1063/5.0240608.

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One-dimensional van der Waals (1D vdW) materials, characterized by atomic chains bonded ionically or covalently in one direction and held together by van der Waals (vdW) interactions in the perpendicular directions, have recently gained intensive attention due to their exceptional functions. In this work, we report the discovery of one-dimensional (1D) ionic-bonded structures in NiSe nanowires. Utilizing aberration-corrected scanning transmission electron microscopy, we identified four distinct structural phases composed of two fundamental 1D building blocks: a triangle-shaped unit and a parallelogram-shaped unit. These phases can transform into one another through topotactic combinations of the structural units. Density functional theory calculations reveal that these structural units are bound by ionic bonds, unlike the van der Waals forces typically found in 1D vdW materials. The diverse arrangements of these building blocks may give rise to unique electronic structures and magnetic properties, paving the way for designing advanced materials with desired functionalities.
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