Photoelectron spectroscopy and density functional theory study of ConO- (n=1-3)

被引：10

作者：

Li, Ren-Zhong ^{[1
,2
]}

Liang, Jun ^{[3
]}

Xu, Xi-Ling ^{[2
]}

Xu, Hong-Guang ^{[2
]}

Zheng, Wei-Jun ^{[2
]}

机构：

[1] Xian Polytech Univ, Coll Elect & Informat, Xian 710048, Peoples R China

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

[3] Anhui Normal Univ, Coll Phys & Elect Informat, Wuhu 241000, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 575卷

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-STRUCTURE; EXCITATION-ENERGIES; CLUSTER IONS; COBALT; STATES; OXIDE; OXIDATION; OXYGEN; MONOXIDE; IRON;

D O I：

10.1016/j.cplett.2013.04.066

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：

ConO- (n = 1-3) clusters were investigated with photoelectron spectroscopy and density functional calculations. The vertical detachment energies (VDEs) of ConO- (n = 1-3) were measured to be 1.54 +/- 0.04, 1.43 +/- 0.08, and 1.42 +/- 0.08 eV respectively from their photoelectron spectra. The electron affinity and term energy of CoO were determined to be 1.54 +/- 0.04 eV and 0.31 +/- 0.04 eV respectively based on the vibrationally resolved photoelectron spectrum of CoO- and theoretical calculations. The structures of ConO- (n = 1-3) were determined by comparison of photoelectron experiments and calculations. The analysis of molecular orbitals shows that the HOMOs of ConO- (n = 1-3) cluster anions are mainly localized on the Co atoms. (C) 2013 Elsevier B. V. All rights reserved.

引用

页码：12 / 17

页数：6

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