Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy
文献类型：期刊论文
| 作者 | Zhao, Lijuan1; Xie, Hua2; Liu, Zhiling2; Wang, Jie1; Xing, Xiaopeng1; Tang, Zichao2 |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2013-03-21 |
| 卷号 | 117期号:11页码:2325-2332 |
| 英文摘要 | bimetallic clusters of mpb5- (m = cu, ag, and au) have been studied using density functional theory and photoelectron imaging spectroscopy. these anionic clusters and their neutrals were determined to be a pb-5 trigonal bipyramid with the coinage metal atom on its triangular facet. this structure of each mpb5- or mpb5 was found to be more than 0.5 ev lower than other structural candidates and that of each mpb5- has a homo-lumo gap of larger than 1.2 ev. the chemical bonding between m and pb-5 in mpb5- was dominantly attributed to the interaction between the outer s orbital of m and the lowest unoccupied molecular orbital (lumo) of pb-5. the inner d orbitals of m and the occupied orbitals of pb-5 unit only make a little contribution. the different bonding behaviors of cu, ag, and au, which are noticeable in many other species, have little effect on the pb-5 counterpart in mpb5-, indicating pb-5 unit acts partially like a large artificial atom. additionally, photoelectron spectra of mpb5- (m = cu, ag, and au) provide good experimental data to evaluate different theoretical approaches dealing with relativistic effects in clusters containing heavy atoms. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | perturbation-theory approach ; lead cluster anions ; energy separations ; electronic states ; gas-phase ; relativistic calculations ; chemistry ; gold ; tin ; pb |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000316773200006 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137658]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Univ Chinese Acad Sci, Coll Mat Sci & Optoelect Technol, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Lijuan,Xie, Hua,Liu, Zhiling,et al. Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy[J]. journal of physical chemistry a,2013,117(11):2325-2332. |
| APA | Zhao, Lijuan,Xie, Hua,Liu, Zhiling,Wang, Jie,Xing, Xiaopeng,&Tang, Zichao.(2013).Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy.journal of physical chemistry a,117(11),2325-2332. |
| MLA | Zhao, Lijuan,et al."Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy".journal of physical chemistry a 117.11(2013):2325-2332. |
入库方式： OAI收割
来源：大连化学物理研究所
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