The route to highly stable MeB < inf> x N < inf> y C < inf> z molecular wheels. I. the features of preliminary results
Document Type
Conference Proceeding
Publication Date
4-16-2012
Abstract
By means of ab initio quantum chemical methods we have determined the energies and electronic structures of molecular wheels TiBn, TiB nN10-n, TiCnN10-n and TiC nB10-n (for n = 0-10). The ground state energies and the corresponding spin states of each atom, cluster and molecular wheel were calculated first in the framework of Hartree-Fock self-consistent-field (HF-SCF) using minimal and more accurate basis sets STO-3G and 6-31G. Computations at higher level and accuracy are processing in a follow-up study. The most stable wheel system is TiCnB10-n (for n = 5-10). Thereof particularly highly stable is the TiC5B5 molecular wheel followed by the TiC6B4. At the HF-SCF/6-31G level, however, we have calculated the wheel system MeC5B5 considering for Me, the first row of transition metal atoms Me = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The molecular wheel MeC5B5 favours Sc atom at the centre, but also Ti and Fe are the next favoured atoms. © 2012 Elsevier Masson SAS. All rights reserved.
Publication Title
Solid State Sciences
Recommended Citation
Boustani, I.,
&
Pandey, R.
(2012).
The route to highly stable MeB < inf> x N < inf> y C < inf> z molecular wheels. I. the features of preliminary results.
Solid State Sciences,
14(11-12), 1591-1597.
http://doi.org/10.1016/j.solidstatesciences.2012.03.003
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/7107