Title

Geometry and electronic structure of V < inf> n (Bz) < inf> m complexes

Document Type

Article

Publication Date

6-8-2004

Abstract

The geometry and electronic structure of V n(Bz) m complexes were investigated using first principles calculations based on the generalized gradient approximation to the density functional theory. It was found that the V n(benzene) m complexes preferred sandwich structures to rice ball structures. It was also found that the ground-state spin multiplicities of the V n(benzene) n+1 complexes increased linearly with the size of the system (n). It was also found that in the anionic complexes, V(benzene) 2 complex was unstable against the autodetachment of the extra electron.

Publication Title

Journal of Chemical Physics

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