Structure investigation of CoxOy+ (x=3-6, y=3-8) clusters by IR vibrational spectroscopy and DFT calculations

被引：21

作者：

van Dijk, Chris N. ^{[1
]}

Roy, Debesh R. ^{[2
]}

Fielicke, Andre ^{[3
]}

Rasing, Theo ^{[1
]}

Reber, Arthur C. ^{[2
]}

Khanna, Shiv N. ^{[2
]}

Kirilyuk, Andrei ^{[1
]}

机构：

[1] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

[2] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

[3] Tech Univ Berlin, Inst Opt & Atomare Phys, D-10623 Berlin, Germany

来源：

EUROPEAN PHYSICAL JOURNAL D | 2014年 / 68卷 / 12期

基金：

美国国家科学基金会;

关键词：

PHOTON DISSOCIATION SPECTROSCOPY; PHASE INFRARED-SPECTROSCOPY; MAGNETIC-PROPERTIES; FREE COBALT; REACTIVITY; SPECTRA; PHOTODISSOCIATION; COMPLEXES; CATIONS; OXYGEN;

D O I：

10.1140/epjd/e2014-50503-x

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Cationic cobalt oxide clusters of several sizes and stoichiometries have been synthesized and studied isolated in the gas phase. Vibrational spectra of the clusters have been measured using resonant IR-induced dissociation of CoxOy+ center dot O-2 ->(hv) CoxOy+ + O-2 in the 260-1400 cm(-1) range. Density functional theory was used to investigate the geometry and spin configuration of CoxOy+ clusters in the range x = 3-6, y = 3-8. Lowest energy structures with IR vibrational spectra which agree reasonably well with the experiment are found for several cluster sizes. The magnetic ordering within all but one cluster size, Co6O8+, is found to have an antiferromagnetic component.

引用

页数：10

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