期刊
INORGANICS
卷 7, 期 4, 页码 -出版社
MDPI
DOI: 10.3390/inorganics7040052
关键词
clusters; vanadium; density functional theory; CASSCF
资金
- China Scholarship Council
Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V-N clusters, [V4N4](+) and [V6N6](+), that have been identified in recent mass spectrometric experiments. Our calculations indicate that both clusters are based on cubane-like fragments of the rock-salt lattice. In the smaller [V4N4](+) cluster, the V-V bonding is delocalized over the tetrahedron, with net bond orders of 1/3 per V-V bond. In [V6N6](+), in contrast, the V-V bonding is strongly localized in the central V2N2 unit, which has a short V=V double bond. CASSCF calculations reveal that both localized and delocalized V-V bonds are highly multi-configurational.
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