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
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