Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V<sub>4</sub>N<sub>4</sub>]<sup>+</sup> and [V<sub>6</sub>N<sub>6</sub>]<sup>+</sup>

Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V<sub>4</sub>N<sub>4</sub>]<sup>+</sup> and [V<sub>6</sub>N<sub>6</sub>]<sup>+</sup>

Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V&#8211;N clusters, [V<sub>4</sub>N<sub>4</sub>]<sup>+</sup> and [V<sub>6</sub>N<sub>...

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Bibliographic Details
Main Authors: Piao He, Jian-Guo Zhang, John E. McGrady
Format: Article
Language:English
Published: MDPI AG 2019-04-01
Series:Inorganics
Subjects:
clusters
vanadium
density functional theory
CASSCF
Online Access:https://www.mdpi.com/2304-6740/7/4/52

Internet

https://www.mdpi.com/2304-6740/7/4/52

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