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Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy
Zhao, Lijuan1; Xie, Hua2; Liu, Zhiling2; Wang, Jie1; Xing, Xiaopeng1; Tang, Zichao2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2013-03-21
DOI10.1021/jp312822t
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
关键词[WOS]PERTURBATION-THEORY APPROACH ; LEAD CLUSTER ANIONS ; ENERGY SEPARATIONS ; ELECTRONIC STATES ; GAS-PHASE ; RELATIVISTIC CALCULATIONS ; CHEMISTRY ; GOLD ; TIN ; PB
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.
语种英语
WOS记录号WOS:000316773200006
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137658
专题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
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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.
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