Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters
文献类型：期刊论文
| 作者 | Lu, Peng2; Kuang, Xiao-Yu1,2; Mao, Ai-Jie2; Wang, Zhen-Hua2; Zhao, Ya-Ru2 |
| 刊名 | MOLECULAR PHYSICS
 |
| 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 |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2011.609147 |
| 通讯作者 | Kuang, Xiao-Yu(scu_kxy@163.com) |
| 英文摘要 | The structural and electronic properties of silver-doped gold clusters AunAgv (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 AunAgv 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 AunAgv clusters, as the cluster size increases, are studied in detail and compared with the available experimental data. |
| 资助项目 | Fundamental Research for the Central Universities[2009SCU11134] ; National Natural Science Foundation of China[10974138] ; National Natural Science Foundation of China[10774103] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000295460800009 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 资助机构 | Fundamental Research for the Central Universities ; National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/105185]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Kuang, Xiao-Yu |
| 作者单位 | 1.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Peng,Kuang, Xiao-Yu,Mao, Ai-Jie,et al. Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters[J]. MOLECULAR PHYSICS,2011,109(16):2057-2068. |
| APA | Lu, Peng,Kuang, Xiao-Yu,Mao, Ai-Jie,Wang, Zhen-Hua,&Zhao, Ya-Ru.(2011).Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters.MOLECULAR PHYSICS,109(16),2057-2068. |
| MLA | Lu, Peng,et al."Structural and electronic properties of silver-doped gold clusters AunAgv (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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