The route to highly stable MeB < inf> x N < inf> y C < inf> z molecular wheels. I. the features of preliminary results

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Conference Proceeding

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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