Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters
文献类型：期刊论文
| 作者 | Ai-Jie, Mao3; Xiao-Yu, Kuang3,4; Gang, Chen2; Ya-Ru, Zhao3; Yan-Fang, Li3; Peng, Lu3; Chi, Zhang1 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 109期号:11页码:1485-1494 |
| 关键词 | neutral and anionic AunPd clusters geometrical configuration density function method |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2011.565731 |
| 通讯作者 | Ai-Jie, Mao(scu_mij@126.com) |
| 英文摘要 | The ab initio method based on density functional theory at the B3PW91 level has been applied to study the geometric, electronic, and magnetic properties of neutral and anionic AunPd (n = 1-9) clusters. The results show that the most stable geometric structures adopt a three-dimensional structure for neutral Au7Pd and Au8Pd clusters, but for anionic clusters, no three-dimensional lowest-energy structures were obtained. The relative stabilities of neutral and anionic AunPd clusters were analysed by means of the dependent relationships between the binding energies per atom, the dissociation energies, the second-order difference of energies, the HOMO-LUMO energy gaps and the cluster size n, and a local odd-even alternation phenomenon was found. Natural population analysis indicates the sequential transfer from the Pd atom to the Au-n frame in Au1,2,3,5Pd and Au2,3Pd- clusters, and from the Au-n frame to the Pd atom in other clusters. Much to our surprise, irrespective of whether it is the total magnetic moment or the local magnetic moment, the magnetic moment presents an odd-even alternation phenomenon as a function of the cluster size n. The magnetic effects are mainly localized on the various atoms (Au or Pd) for different cluster size n. |
| 资助项目 | Fundamental Research Funds for the Central Universities[2009SCU11134] ; National Natural Science Foundation[10774103] ; National Natural Science Foundation[10974138] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000291198500008 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 资助机构 | Fundamental Research Funds for the Central Universities ; National Natural Science Foundation |
| 源URL | [http://ir.imr.ac.cn/handle/321006/107088]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Ai-Jie, Mao |
| 作者单位 | 1.Sichuan Tianyi Univ, Chengdu 610100, Peoples R China 2.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610065, Peoples R China 3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 4.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ai-Jie, Mao,Xiao-Yu, Kuang,Gang, Chen,et al. Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters[J]. MOLECULAR PHYSICS,2011,109(11):1485-1494. |
| APA | Ai-Jie, Mao.,Xiao-Yu, Kuang.,Gang, Chen.,Ya-Ru, Zhao.,Yan-Fang, Li.,...&Chi, Zhang.(2011).Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters.MOLECULAR PHYSICS,109(11),1485-1494. |
| MLA | Ai-Jie, Mao,et al."Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters".MOLECULAR PHYSICS 109.11(2011):1485-1494. |
入库方式： OAI收割
来源：金属研究所
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