Similarities and differences in the structure of 3d-metal monocarbides and monoxides

被引：0

作者：

Gennady L. Gutsev

Lester Andrews

Charles W. Bauschlicher, Jr.

机构：

[1] University of Virginia,Department of Chemistry

[2] NASA Ames Research Center,Space Technology Division

[3] NASA Ames Research Center,undefined

来源：

Theoretical Chemistry Accounts | 2003年 / 109卷

关键词：

3; -metal monoxide – 3; -metal monocarbide – Density functional theory – Electron affinity – Ionization energy;

D O I：

暂无

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学科分类号：

摘要：

The structure and properties of the monocarbides ScC, TiC, VC, CrC, MnC, FeC, CoC, NiC, CuC, ZnC and their negatively and positively charged ions together with 3d-metal monoxide cations are calculated by density functional theory (DFT) and hybrid DFT methods. In addition to the spectroscopic constants, the computed properties include the electron affinities, ionization energies, and dissociation energies. These results along with our previous results for the neutral and negatively charged 3d-metal monoxides allow a detailed comparison of similarity and differences in the bonding of the metal oxides and carbides. These results are compared with results obtained using other theoretical approaches and with experiment. Chemical bonding, analyzed using the natural bond orbital scheme, was found to be rather different in the 3d-metal monocarbides and monoxides.

引用

页码：298 / 308

页数：10