Bimetallic clusters Pt6Au: Geometric and electronic structures within density functional theory
文献类型：期刊论文
| 作者 | Tian, WQ; Ge, MF; Gu, FL; Aoki, Y |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2005-11-03 |
| 卷号 | 109期号:43页码:9860-9866 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp053961e |
| 英文摘要 | Within density functional theory at the general gradient approximation for exchange and correlation (BPW91) and the relativistic 19-electron Los Alamos National Laboratory effective core pseudopotentials and basis sets (3s3p2d), the geometric and electronic structures of Pt6Au bimetallic clusters have been studied in detail in comparison with Pt-7. A total of 38 conformations for Pt6Au are located. The most stable conformation for Pt6Au is a sextet with an edge- and face-capped trigonal bipyramid, in which the Au atom caps an edge of the trigonal bipyramid. Pt6Au, in general, prefers a three-dimensional geometry and high spin electronic state with multireference character. The electronic impact of the doping of Au in Pt clusters on the overall chemical activity of the doped bimetallic cluster is not as significant as that of the doping of Pt in Au clusters; however, the doping of Au lowers the chemical activity, thus enhancing the chemoselectivity in the gas phase, of PtAu bimetallic clusters. |
| 语种 | 英语 |
| WOS记录号 | WOS:000232959700020 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56317]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tian, WQ |
| 作者单位 | 1.Kyushu Univ, Dept Mat Sci, Fac Engn Sci, Kasuga, Fukuoka 8168580, Japan 2.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China 3.Japan Sci & Technol Agcy, PRESTO, JST, Kawaguchi, Saitama 3320012, Japan |
| 推荐引用方式 GB/T 7714 | Tian, WQ,Ge, MF,Gu, FL,et al. Bimetallic clusters Pt6Au: Geometric and electronic structures within density functional theory[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2005,109(43):9860-9866. |
| APA | Tian, WQ,Ge, MF,Gu, FL,&Aoki, Y.(2005).Bimetallic clusters Pt6Au: Geometric and electronic structures within density functional theory.JOURNAL OF PHYSICAL CHEMISTRY A,109(43),9860-9866. |
| MLA | Tian, WQ,et al."Bimetallic clusters Pt6Au: Geometric and electronic structures within density functional theory".JOURNAL OF PHYSICAL CHEMISTRY A 109.43(2005):9860-9866. |
入库方式： OAI收割
来源：化学研究所
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