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题名: Experimental and theoretical studies of complexes of [PbmAg](-) (m=1-4)
作者: Liu, Xiao-Jing1;  Li, Bin1;  Han, Ke-Li1;  Sun, Shu-Tao2;  Xing, Xiao-Peng2;  Tang, Zi-Chao1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2009
DOI: 10.1039/b812460d
卷: 11, 期:7, 页:1043-1049
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: The metal clusters [PbmAg] (m = 1-4)are studied by photoelectron (PE) spectra and density functional theory (DFT). The adiabatic electron affinity (EA) and vertical detachment energy (VDE) of [PbmAg](-) are obtained from PE spectra at 308 nm. Theoretical calculation is carried out to search for the lowest-energy geometry and elucidate their structures and bonding mode. By comparing the theoretical results, including EA, VDE and simulated density of state (DOS) spectra, with the experimental determination, the lowest-energy structures for each species are obtained. The analysis of the molecular orbital composition provides evidence that the silver atom binds on lead clusters through an Ag-Pb sigma bond. Moreover, the clusters of [Pb-3](2-), [Pb-4](2+), Pb-4 and [Pb-4](2-) are investigated for aromaticity.
关键词[WOS]: MAIN-GROUP ELEMENTS ;  LEAD CLUSTER IONS ;  PHOTOELECTRON-SPECTROSCOPY ;  AB-INITIO ;  GAS-PHASE ;  CORRELATION-ENERGY ;  SILICON CLUSTERS ;  BORON CLUSTERS ;  ANION CLUSTER ;  AROMATICITY
语种: 英语
WOS记录号: WOS:000263113300005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141514
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 11602, Peoples R China
2.Chinese Acad Sci, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Liu, Xiao-Jing,Li, Bin,Han, Ke-Li,et al. Experimental and theoretical studies of complexes of [PbmAg](-) (m=1-4)[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(7):1043-1049.
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