Structures of [CoO(CO2)n]- and [NiO(CO2)n]- Clusters Studied by Infrared Spectroscopy

被引：18
作者：
Knurr, Benjamin J.
Weber, J. Mathias [1 ]
机构：
[1] Univ Colorado, JILA, Boulder, CO 80309 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2015年 / 119卷 / 05期
基金：
美国国家科学基金会;
关键词：
METAL-OXIDE CLUSTERS; CARBON-DIOXIDE; GAS-PHASE; ANIONIC COMPLEXES; BOND-ENERGIES; CHARGE-STATE; REACTIVITY; COBALT; STOICHIOMETRY; ACTIVATION;
D O I：
10.1021/jp5108608
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：
We present infrared spectra of [CoO(CO2)(n)](-) and [NiO(CO2)(n)](-) clusters and interpret them in the framework of computational results employing density functional theory. We find that both [CoO(CO2)n](-) and [NiO(CO2)n](-) clusters are generally composed of the same core isomers. The dominant isomers consist of an eta(2) CO2 ligand and a CO3 moiety that can be bound to the metal atom with monodentate (eta(1))) or bidentate (eta(2))) connectivity. Minor structural isomers observed are composed of a C2O4 moiety with a lone oxygen atom or a CO3 unit.
引用
收藏
页码：843 / 850
页数：8
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