Vanadium-doped small silicon clusters: Photoelectron spectroscopy and density-functional calculations

被引：189

作者：

Xu, Hong-Guang ^{[1
]}

Zhang, Zeng-Guang ^{[1
]}

Feng, Yuan ^{[1
]}

Yuan, Jinyun ^{[1
]}

Zhao, Yuchao ^{[1
]}

Zheng, Weijun ^{[1
]}

机构：

[1] Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 487卷 / 4-6期

关键词：

ELECTRONIC-PROPERTIES; SI; STABILITIES; GEOMETRIES; GROWTH; ATOMS;

D O I：

10.1016/j.cplett.2010.01.050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vanadium-doped small silicon clusters, VSin- and V2Sin- (n = 3-6), have been studied by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these clusters were obtained from their photoelectron spectra. We have also conducted density-functional calculations of VSin- and V2Sin- clusters and determined their structures by comparison of theoretical calculations with experimental results. Our results show that two V atoms in V2Sin- clusters tend to form a strong V-V bond. V2Si6- has D-3d symmetry with the six Si atoms forming a chair like six-membered ring similar to the ring in cyclohexane and the two vanadium atoms are joined with a delta bond. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：204 / 208

页数：5

共 41 条

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