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题名: Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy
作者: Zhao, Lijuan1;  Xie, Hua2;  Liu, Zhiling2;  Wang, Jie1;  Xing, Xiaopeng1;  Tang, Zichao2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-03-21
DOI: 10.1021/jp312822t
卷: 117, 期:11, 页:2325-2332
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: PERTURBATION-THEORY APPROACH ;  LEAD CLUSTER ANIONS ;  ENERGY SEPARATIONS ;  ELECTRONIC STATES ;  GAS-PHASE ;  RELATIVISTIC CALCULATIONS ;  CHEMISTRY ;  GOLD ;  TIN ;  PB
语种: 英语
WOS记录号: WOS:000316773200006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137658
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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