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
Recommended Citation
Kandalam, A.,
Rao, B.,
Jena, P.,
&
Pandey, R.
(2004).
Geometry and electronic structure of V < inf> n (Bz) < inf> m complexes.
Journal of Chemical Physics,
120(22), 10414-10422.
http://doi.org/10.1063/1.1738632
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8838