BONDING AND ELECTRONIC-PROPERTIES OF A MULTICOMPONENT FULLERENE C12B24N24 BY A NON-LOCAL-DENSITY-FUNCTIONAL CALCULATION

The bond energy and electronic properties of a multicomponent fulleren e C12B24N24 have been calculated by using a self-consistent field (SCF ) molecular-orbital (MO) method based on the non-local-density-functio nal formalism. The structure of C12B24N24, which is optimized by a non -SCF-MO method with Harris functional approximation, is distorted by a t most 5% from that of C60. The electrons of C12B24N24 are localized o n the N atoms, so that the network of pi electrons of C60 is broken an d the bond energy of C12B24N24 is about 0.7 eV/atom smaller than that of C60. The energy gaps between the highest-occupied MO and the lowest -unoccupied MO are 2.44 (C12B24N24) and 1.63 eV (C60).