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题名: Experimental and theoretical investigation on binary anionic clusters of AlmBin-
作者: Sun, Zhang1;  Zhu, Qihe1;  Gao, Zhen1;  Tang, Zichao1, 2
刊名: RAPID COMMUNICATIONS IN MASS SPECTROMETRY
发表日期: 2009-09-01
DOI: 10.1002/rcm.4171
卷: 23, 期:17, 页:2663-2668
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences ;  Technology
类目[WOS]: Biochemical Research Methods ;  Chemistry, Analytical ;  Spectroscopy
研究领域[WOS]: Biochemistry & Molecular Biology ;  Chemistry ;  Spectroscopy
英文摘要: AlmBin- (m = 1-12; n = 1-4) binary cluster anions are generated by laser ablation of a sample composed of Al and Bi, and studied by reflectron time-of-flight mass spectrometry (RTOF-MS) in the gas phase. Some clusters with magic numbers are present in the mass spectrum. The structures of AlmBin- (m + n <= 7) clusters are investigated with the density functional theory (DFT) method and the most likely structures are obtained. The calculations of the binding energy (BE), energy gain (Delta) and HOMO-LUMO gaps confirm that the Al2Bi3- cluster has a very stable structure, which agrees well with the experimental results. It is further established that Al2Bi3- can be considered as a gas-phase Zintl analogue that follows Wade's rules and is the analogue of Ga2Bi3- and Sn-5(2-) Zintl ions. Copyright (C) 2009 John Wiley & Sons, Ltd.
关键词[WOS]: ALUMINUM PHOSPHIDE CLUSTERS ;  EFFECTIVE CORE POTENTIALS ;  AB-INITIO ;  PHOTOELECTRON-SPECTROSCOPY ;  MOLECULAR CALCULATIONS ;  ELECTRONIC-STRUCTURE ;  1ST PRINCIPLES ;  DENSITY ;  ELEMENTS ;  STABILITY
语种: 英语
WOS记录号: WOS:000269280300009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141497
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, Inst Chem, State Key Lab Mol React Dynam, Ctr Mol Sci,BNLMS, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Zhang,Zhu, Qihe,Gao, Zhen,et al. Experimental and theoretical investigation on binary anionic clusters of AlmBin-[J]. RAPID COMMUNICATIONS IN MASS SPECTROMETRY,2009,23(17):2663-2668.
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