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Relevant bibliographies by topics / Metal Clusters - Structures - Computational Study

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Academic literature on the topic 'Metal Clusters - Structures - Computational Study'

Author: Grafiati

Published: 7 September 2023

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Journal articles on the topic "Metal Clusters - Structures - Computational Study"

1

BORRMANN, PETER, BERND DIEKMANN, EBERHARD R. HILF, and DAVID TOMÁNEK. "MAGNETISM OF SMALL TRANSITION-METAL CLUSTERS AND EFFECTS OF ISOMERIZATION." Surface Review and Letters 03, no. 01 (1996): 463–66. http://dx.doi.org/10.1142/s0218625x96000838.

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We investigate the magnetic properties of small transition-metal clusters using a simple statistical model, which requires some input data from ab-initio spin-density-functional calculations. In our study, we consider a thermodynamically equilibrated ensemble of clusters with different structures, spin multiplicities, and ground-state energies. We calculate the physical properties of this system by weighting the individual configurations according to the Boltzmann statistics. We find that presence of isomers with very similar ground-state energies, yet very different magnetic properties, gives rise to a rich magnetic behavior of the system which differs significantly from what would be expected for single configurations. We apply the present model to determine the magnetic susceptibility of a cluster ensemble of Langevin paramagnets. Our results show that some of the anomalies in the magnetic behavior of transition-metal clusters might be understood in the framework of our model which is, of course, limited by the extremely high computational effort needed to obtain the input data.

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2

Fotopoulos, Vasileios, David Mora-Fonz, Manuel Kleinbichler, et al. "Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study." Nanomaterials 13, no. 9 (2023): 1464. http://dx.doi.org/10.3390/nano13091464.

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Voids in face-centered cubic (fcc) metals are commonly assumed to form via the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood. In this study, we use computational modeling to provide a detailed insight into the structures and formation energies of primary vacancy clusters, mechanisms and barriers for their migration in bulk copper, and how these properties are affected at simple grain boundaries. The calculations were carried out using embedded atom method (EAM) potentials and density functional theory (DFT) and employed the site-occupation disorder code (SOD), the activation relaxation technique nouveau (ARTn) and the knowledge led master code (KLMC). We investigate stable structures and migration paths and barriers for clusters of up to six vacancies. The migration of vacancy clusters occurs via hops of individual constituent vacancies with di-vacancies having a significantly smaller migration barrier than mono-vacancies and other clusters. This barrier is further reduced when di-vacancies interact with grain boundaries. This interaction leads to the formation of self-interstitial atoms and introduces significant changes into the boundary structure. Tetra-, penta-, and hexa-vacancy clusters exhibit increasingly complex migration paths and higher barriers than smaller clusters. Finally, a direct comparison with the DFT results shows that EAM can accurately describe the vacancy-induced relaxation effects in the Cu bulk and in grain boundaries. Significant discrepancies between the two methods were found in structures with a higher number of low-coordinated atoms, such as penta-vacancies and di-vacancy absortion by grain boundary. These results will be useful for modeling the mechanisms of diffusion of complex defect structures and provide further insights into the structural evolution of metal films under thermal and mechanical stress.

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3

Marques, J. M. C., F. B. Pereira, J. L. Llanio-Trujillo, et al. "A global optimization perspective on molecular clusters." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, no. 2092 (2017): 20160198. http://dx.doi.org/10.1098/rsta.2016.0198.

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Although there is a long history behind the idea of chemical structure, this is a key concept that continues to challenge chemists. Chemical structure is fundamental to understanding most of the properties of matter and its knowledge for complex systems requires the use of state-of-the-art techniques, either experimental or theoretical. From the theoretical view point, one needs to establish the interaction potential among the atoms or molecules of the system, which contains all the information regarding the energy landscape, and employ optimization algorithms to discover the relevant stationary points. In particular, global optimization methods are of major importance to search for the low-energy structures of molecular aggregates. We review the application of global optimization techniques to several molecular clusters; some new results are also reported. Emphasis is given to evolutionary algorithms and their application in the study of the microsolvation of alkali-metal and Ca 2+ ions with various types of solvents. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

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4

Ngan, Vu Thi, Philipp Gruene, Pieterjan Claes, et al. "Disparate Effects of Cu and V on Structures of Exohedral Transition Metal-Doped Silicon Clusters: A Combined Far-Infrared Spectroscopic and Computational Study." Journal of the American Chemical Society 132, no. 44 (2010): 15589–602. http://dx.doi.org/10.1021/ja105099u.

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5

Catlow, C. R. A., S. A. French, A. A. Sokol, and J. M. Thomas. "Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363, no. 1829 (2005): 913–36. http://dx.doi.org/10.1098/rsta.2004.1529.

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We apply quantum chemical methods to the study of active site structures and reaction mechanisms in mesoporous silica and metal oxide catalysts. Our approach is based on the use of both molecular cluster and embedded cluster (QM/MM) techniques, where the active site and molecular complex are described using density functional theory (DFT) and the embedding matrix simulated by shell model potentials. We consider three case studies: alkene epoxidation over the microporous TS-1 catalyst; methanol synthesis on ZnO and Cu/ZnO and C–H bond activation over Li-doped MgO.

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6

LOPES, JULIANA FEDOCE, JÚLIO C. S. DA SILVA, WILLIAN R. ROCHA, WAGNER B. DE ALMEIDA, and HÉLIO F. DOS SANTOS. "QUANTUM CHEMICAL STUDY OF CISPLATIN-WATER COMPLEXES: AN INVESTIGATION OF ELECTRON CORRELATION EFFECTS." Journal of Theoretical and Computational Chemistry 10, no. 03 (2011): 371–91. http://dx.doi.org/10.1142/s0219633611006517.

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The interaction of cisplatin ([ Pt(NH3)2Cl2] ) with water was studied for distinct complexation modes aiming to investigate the level of calculation required to describe transition metal complexes of biological relevance, where large scale ab initio post-Hartree-Fock calculations are usually precluded. Coupled Cluster (CCSD(T)) single point calculations employing MP2 and MP4(SDQ) optimized geometries and good quality basis sets, using effective core potential for platinum atom, are reported as well as Density Functional Theory (DFT) results employing various exchange-correlation functional. The importance of electron correlation effects for the calculation of interaction energies is discussed. The extension of correlation energy recovered by DFT was assessed considering the CCSD(T) results as reference. The recently developed M06-2x functional showed the best overall agreement with CCSD(T) calculations. The relative importance of the electrostatic and dispersion contributions to the interaction energy was estimated with the aid of the atoms in molecules theory and also using an empirical approach based on the multipole expansion method. It was found a strong dependence of the energy contributions on the spatial orientation of water and cisplatin monomers, with the electrostatic contribution dominating the interaction energy for the lowest energy equilibrium structures.

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7

Zhao, Run-Ning, Yanhong Yuan, and Ju-Guang Han. "Transition metal Mo-doped boron clusters: A computational investigation." Journal of Theoretical and Computational Chemistry 13, no. 05 (2014): 1450036. http://dx.doi.org/10.1142/s0219633614500369.

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Geometries associated with relative stabilities and energy gaps of the Mo -doped boron clusters have been investigated systematically by using density functional theory. The critical size of Mo -encapsulated B n structures emerges as n = 10, the evaluated relative stabilities in term of the calculated fragmentation energies reveal that the MoB 6 has enhanced stabilities over their neighboring clusters. Furthermore, the calculated polarities of the MoB n reveal that the hypercoordinated planar MoB 10 wheel is a weakened polar molecule and MoB 11 ring is a nonpolar molecule, and aromatic properties are discussed. Additionally, the MoB 10 cluster with smaller highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap is supposed to be stronger chemical activity and smaller chemical hardness. Moreover, the recorded natural populations show that the charges transfer from boron framework to Mo atom. It should be pointed out that the remarkable charge-transfer features of MoB n clusters are distinctly similar to those of transitional metal (TM)-doped Si n clusters; growth-pattern of the TMBn depends on the doped TM impurity.

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8

Addicoat, Matthew A., and Gregory F. Metha. "Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters." Australian Journal of Chemistry 61, no. 11 (2008): 854. http://dx.doi.org/10.1071/ch08269.

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Density functional calculations were performed to determine the equilibrium structures, ionization potentials, and electron affinities of Nb3X clusters (X = Na, Al, Sc, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd). Pseudo-tetrahedral geometries were preferred for all Nb3X clusters except Nb3Cd. The equilibrium structures and binding energies of the associatively and dissociatively bound products of the Nb3X + CO reaction were calculated at the same level of theory. All clusters were found to thermodynamically dissociate CO. Only Nb3Al and Nb3Cd reduced the enthalpy of dissociation relative to Nb4, whereas all other heteroatoms increased it.

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9

Chen, Sian, Haining Wang, Shanfu Lu, and Yan Xiang. "Monolayer MoS2 film supported metal electrocatalysts: a DFT study." RSC Advances 6, no. 109 (2016): 107836–39. http://dx.doi.org/10.1039/c6ra23995a.

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10

Álvarez-Zapatero, Pablo, and Andrés Aguado. "Computational characterisation of structure and metallicity in small neutral and singly-charged cadmium clusters." Physical Chemistry Chemical Physics 21, no. 23 (2019): 12321–34. http://dx.doi.org/10.1039/c9cp01814j.

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Putative global minimum structures and an analysis of the electronic structure of neutral and charged cadmium clusters are reported to gain insight into the gradual insulator-to-metal transition in the small-size regime.

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