Document Type
Article
Original Publication Date
2004
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
120
Issue
22
DOI of Original Publication
10.1063/1.1738632
Date of Submission
October 2015
Abstract
First-principles calculations based on the generalized gradient approximation to the density functional theory are performed to explore the global geometries, ground-state spin multiplicities, relative stabilities, and energetics of neutral and anionic Vn(Bz)m (n51 – 3, m51 – 4, with n ,m) complexes. The calculated results show that the Vn(benzene)m complexes clearly prefer sandwich structures to rice-ball structures. The ground-state spin multiplicities of the Vn(benzene)n11 complexes increased linearly with the size of the system (i.e., n). In the anionic complexes, the V(benzene)2 complex is found to be unstable against the autodetachment of the extra electron. The energy difference between adiabatic and vertical electron affinities is found to be very less, indicating negligible ionization-induced structural changes in the ground-state geometries of Vn(benzene)n11 complexes.
Rights
Kandalam, A. K., Rao, B. K., Jena, P., et al. Geometry and electronic structure of V-n(Bz)(m) complexes. The Journal of Chemical Physics 120, 10414 (2004). Copyright © 2004 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.1738632