The route to highly stable MeBxNyCz molecular wheels. I. The features of preliminary results

Abstract

By means of ab initio quantum chemical methods we have determined the energies and electronic structures of molecular wheels TiBn, TiBnN10 n, TiCnN10 n and TiCnB10 n (for n 1⁄4 0e10). 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… (More)

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@inproceedings{Boustani2012TheRT, title={The route to highly stable MeBxNyCz molecular wheels. I. The features of preliminary results}, author={Ihsan Boustani and R. Pandey}, year={2012} }