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题名: Structural and bonding properties of small TiGen- (n = 2-6) clusters: photoelectron spectroscopy and density functional calculations
作者: Deng, Xiao-Jiao1;  Kong, Xiang-Yu1;  Xu, Xi-Ling1;  Xu, Hong-Guang1;  Zheng, Wei-Jun1
刊名: RSC ADVANCES
发表日期: 2014
DOI: 10.1039/c4ra02897j
卷: 4, 期:49, 页:25963-25968
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: A number of small TiGen- (n =2-6) clusters were investigated using anion photoelectron spectroscopy and density functional theory calculations. Their structures were determined by comparison of the theoretical vertical detachment energies and simulated spectra of the low-lying isomers with the experimental results. The most stable structure of TiGen- (n = 2-6) clusters can be considered as a Ti atom substituting one of the Ge atoms in the corresponding Gen+1 cluster or a Ti atom capping a Ge-n cluster. The HOMOs of TiGen- (n = 2-6) clusters are mainly localized on the Ti atom and the Ge atoms interacting directly with the Ti atom.
关键词[WOS]: GERMANIUM CLUSTERS ;  ORBITALS ;  THERMOCHEMISTRY ;  ANIONS
语种: 英语
WOS记录号: WOS:000338434500065
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145670
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Deng, Xiao-Jiao,Kong, Xiang-Yu,Xu, Xi-Ling,et al. Structural and bonding properties of small TiGen- (n = 2-6) clusters: photoelectron spectroscopy and density functional calculations[J]. RSC ADVANCES,2014,4(49):25963-25968.
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