Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters
文献类型:期刊论文
作者 | P. Lu ; X. Y. Kuang ; A. J. Mao ; Z. H. Wang ; Y. R. Zhao |
刊名 | Molecular Physics
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出版日期 | 2011 |
卷号 | 109期号:16页码:2057-2068 |
关键词 | silver-doped gold cluster geometric structure electronic property density functional theory relative stability density-functional calculations ion mobility measurements effective core potentials molecular calculations photoelectron-spectroscopy nanostructures transition oxidation anions shape |
ISSN号 | 0026-8976 |
中文摘要 | The structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v = 0, +/- 1) have been systematically investigated using density functional theory. The results show that the ground state optimal structures of the cationic and neutral clusters are found to be planar up to n 3 and 9, respectively. However, for the anionic clusters, no three-dimensional lowest-energy structures are obtained according to DFT calculations. The calculated binding energy and dissociation energy as a function of cluster size exhibit odd-even alternations. The natural population analysis indicates that in Au(n)Ag(v) clusters charges transfer from the Ag atom to the Au frames. The trends for the vertical detachment energies, adiabatic electron affinities, adiabatic ionization potentials, and chemical hardness of Au(n)Ag(v) clusters, as the cluster size increases, are studied in detail and compared with the available experimental data. |
原文出处 | |
公开日期 | 2012-04-13 |
源URL | [http://210.72.142.130/handle/321006/30563] ![]() |
专题 | 金属研究所_中国科学院金属研究所 |
推荐引用方式 GB/T 7714 | P. Lu,X. Y. Kuang,A. J. Mao,et al. Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters[J]. Molecular Physics,2011,109(16):2057-2068. |
APA | P. Lu,X. Y. Kuang,A. J. Mao,Z. H. Wang,&Y. R. Zhao.(2011).Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters.Molecular Physics,109(16),2057-2068. |
MLA | P. Lu,et al."Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters".Molecular Physics 109.16(2011):2057-2068. |
入库方式: OAI收割
来源:金属研究所
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