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.
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页数：10
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