Photoelectron spectroscopy and density functional theory study of Bi2Aln- (n=1-4) clusters

	Photoelectron spectroscopy and density functional theory study of Bi2Aln- (n=1-4) clusters
	Sun, Zhang 1; Xu, Hong-Guang 2; Feng, Gang 2; Xu, Xi-Ling 2; Zheng, Wei-Jun 2
刊名	chemical physics letters
	2014-11-05
卷号	615 页码:56-61
英文摘要	the bi2aln- (n = 1-4) clusters were investigated by anion photoelectron spectroscopy and density functional theory calculations. by photoelectron spectroscopy the vertical detachment energies of bi2aln- (n = 1-4) 1-4) were determined to be 2.12 +/- 0.08, 2.32 +/- 0.08, 2.66 +/- 0.08, and 2.15 +/- 0.08 ev, respectively. the structures of bi2aln- (n = 1-4) were determined by comparison of photoelectron experiments and calculations. it is found that bi2aln- (n = 1-4) anions all have a bi-2 unit inside their structures, in which the bi-bi bond lengths are in the range of 2.81-3.08 angstrom. the natural population analysis shows that the negative charges mainly localized on the bi2 unit inside the most probable structures. (c) 2014 elsevier bat. all rights reserved.
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]	electronic-state ; 1st principles ; v cluster ; stability ; anions ; bi ; parameters ; energies ; exchange ; elements
收录类别	SCI
语种	英语
WOS记录号	WOS:000344747400011
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145645]
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.Hebei United Univ, Coll Chem Engn, Tangshan 063009, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Sun, Zhang,Xu, Hong-Guang,Feng, Gang,et al. Photoelectron spectroscopy and density functional theory study of Bi2Aln- (n=1-4) clusters[J]. chemical physics letters,2014,615:56-61.
APA	Sun, Zhang,Xu, Hong-Guang,Feng, Gang,Xu, Xi-Ling,&Zheng, Wei-Jun.(2014).Photoelectron spectroscopy and density functional theory study of Bi2Aln- (n=1-4) clusters.chemical physics letters,615,56-61.
MLA	Sun, Zhang,et al."Photoelectron spectroscopy and density functional theory study of Bi2Aln- (n=1-4) clusters".chemical physics letters 615(2014):56-61.