Investigation of ScmOn- (m=2-5, n=2-3) clusters using photoelectron spectroscopy and density functional calculations

被引：3

作者：

Yuan, Jinyun ^{[1
,2
]}

Xu, Hong-Guang ^{[1
]}

Kong, Xiangyu ^{[1
]}

Zheng, Weijun ^{[1
]}

机构：

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

[2] Huanghe Sci & Technol Coll, Inst Nanostruct Funct Mat, Zhengzhou 450006, Henan, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 564卷

关键词：

SCANDIUM OXIDE CLUSTERS; ELECTRONIC-STRUCTURE; METHANE; SCON; THERMOCHEMISTRY; ACTIVATION; DIOXIDES; SPECTRA; VO+;

D O I：

10.1016/j.cplett.2013.01.068

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：

The ScmOn- (m = 2-5, n = 2-3) cluster anions were investigated using photoelectron spectroscopy and density functional theory (DFT) calculations. The adiabatic detachment energies (ADEs) and vertical detachment energies (VDEs) of these cluster anions were estimated from their photoelectron spectra. The most probable structures of ScmOn (m = 2-5, n = 2-3) cluster anions and neutrals were determined by combining DFT calculations with the photoelectron spectroscopy experiments. The structures of ScmOn- (m = 2-5, n = 2-3) can be characterized as attaching oxygen atoms to the top sites, bridge sites, or hollow sites of Scm clusters. There is no direct interaction between the oxygen atoms. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：6 / 10

页数：5

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