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Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

Abstract:

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 ...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.3390/inorganics7040052

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Oxford college:
New College
Role:
Author
ORCID:
0000-0002-8991-1921
Publisher:
MDPI Publisher's website
Journal:
Inorganics Journal website
Volume:
7
Issue:
4
Article number:
52
Publication date:
2019-04-12
Acceptance date:
2019-04-04
DOI:
ISSN:
2304-6740
Source identifiers:
999361
Keywords:
Pubs id:
pubs:999361
UUID:
uuid:378ff694-9560-4529-b6a8-c2242e809956
Local pid:
pubs:999361
Deposit date:
2019-06-07

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