Atomic structure and chemical bonding of boro- and azafullerene dumb-bells

The FP-LMTO calculations of dimers (C59N)(2), (C59B)(2), (C59NH), hydroazaf ullerene C59NH and hydroborofullerene C59BH have been made to specify the g round state geometry, parameters of the electronic structure and bonding en ergies. The boron atom introduced in the cage of the fullerene causes more disturbances on the atomic structure than the corresponding nitrogen atom w ould do. The density of states of the azafullerene dumb-bell is slightly sh ifted to higher binding energies in comparison with that of the borofullere ne one and it shows an extra feature at the bottom of the spectrum. (C) 200 0 Elsevier Science Ltd. All rights reserved.