Binary clusters AuPt and Au6Pt: Structure and reactivity within density functional theory
文献类型：期刊论文
| 作者 | Tian, Wei Quan; Ge, Maofa; Gu, Fenglong; Yamada, Toshiki; Aoki, Yuriko |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2006-05-18 |
| 卷号 | 110期号:19页码:6285-6293 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp055506o |
| 英文摘要 | Within density functional theory with the general gradient approximation for the exchange and correlation, the bimetallic clusters AuPt and Au6Pt have been studied for their structure and reactivity. The bond strength of AuPt lies between those of Au-2 and Pt-2, and it is closer to that of Au-2. The Pt atom is the reactive center in both AuPt and AuPt+ according to electronic structure analysis. AuPt+ is more stable than AuPt. Au6Pt prefers electronic states with low multiplicity. The most stable conformation of Au6Pt is a singlet and has quasi-planar hexagonal frame with Pt lying at the hexagonal center. The doping of Pt in Au cluster enhances the chemical regioselectivity of the Au cluster. The Pt atom essentially serves as electron donor and the Au atoms bonded to the Pt atom acts as electron acceptor in Au6Pt. The lowest triplet of edge-capped rhombus Au6Pt clusters is readily accessible with very small singlet-triplet energy gap (0.32 eV). O-2 prefers to adsorb on Au and CO prefers to adsorb on Pt. O-2 and CO have stronger adsorption on AuPt than they do on Au6Pt. CO has a much stronger adsorption on AuPt bimetallic cluster than O-2 does. The adsorption of CO on Pt modifies the geometry of AuPt bimetallic clusters. |
| 语种 | 英语 |
| WOS记录号 | WOS:000237554800014 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58733]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tian, Wei Quan |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Kyushu Univ, Dept Mat Sci, Fac Engn Sci, Kasuga, Fukuoka 8168580, Japan 3.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China 4.PREST, Japan Sci & Technol Agcy, Kawagoe, Saitama 3320012, Japan 5.Natl Inst Informat & Commun Technol, Kansai Adv Res Ctr, Nishi Ku, Kobe, Hyogo 6512495, Japan |
| 推荐引用方式 GB/T 7714 | Tian, Wei Quan,Ge, Maofa,Gu, Fenglong,et al. Binary clusters AuPt and Au6Pt: Structure and reactivity within density functional theory[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(19):6285-6293. |
| APA | Tian, Wei Quan,Ge, Maofa,Gu, Fenglong,Yamada, Toshiki,&Aoki, Yuriko.(2006).Binary clusters AuPt and Au6Pt: Structure and reactivity within density functional theory.JOURNAL OF PHYSICAL CHEMISTRY A,110(19),6285-6293. |
| MLA | Tian, Wei Quan,et al."Binary clusters AuPt and Au6Pt: Structure and reactivity within density functional theory".JOURNAL OF PHYSICAL CHEMISTRY A 110.19(2006):6285-6293. |
入库方式： OAI收割
来源：化学研究所
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