Atomic structure and chemical bonding of boro- and azafullerene dumb-bells Original Research Article

The FP-LMTO calculations of dimers (C59N)2, (C59B)2, (C59NB), hydroazafullerene C59NH and hydroborofullerene C59BH have been made to specify the ground state geometry, parameters of the electronic structure and bonding energies. The boron atom introduced in the cage of the fullerene causes more disturbances on the atomic structure than the corresponding nitrogen atom would do. The density of states of the azafullerene dumb-bell is slightly shifted to higher binding energies in comparison with that of the borofullerene one and it shows an extra feature at the bottom of the spectrum.