Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au(n) (n = 1-9) clusters: comparison with pure gold clusters
| Autor: | Su-Juan Wang, Yan-Fang Li, Ya-Ru Zhao, Baobing Zheng, Xiao-Yu Kuang |
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| Rok vydání: | 2010 |
| Předmět: |
Models
Molecular Chemistry Organic Chemistry Binding energy Ab initio Electrons Models Theoretical Molecular physics Catalysis Computer Science Applications Inorganic Chemistry Computational Theory and Mathematics X-ray photoelectron spectroscopy Models Chemical Physics::Atomic and Molecular Clusters Molecule Quantum Theory Density functional theory Electron configuration Beryllium Gold Physical and Theoretical Chemistry Atomic physics Ionization energy Bimetallic strip |
| Zdroj: | Journal of molecular modeling. 18(1) |
| ISSN: | 0948-5023 |
| Popis: | Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be(2)Au(n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be(2)Au(4) structure is the most stable structure for Be(2)Au(n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared. |
| Databáze: | OpenAIRE |
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