Bonding and electronic properties of a multicomponent fullerene ${\mathrm{C}}_{12}$${\mathrm{B}}_{24}$${\mathrm{N}}_{24}$ by a non-local-density-functional calculation

The bond energy and electronic properties of a multicomponent fullerene ${\mathrm{C}}_{12}$ ${\mathrm{B}}_{24}$ ${\mathrm{N}}_{24}$ have been calculated by using a self-consistent field (SCF) molecular-orbital (MO) method based on the non-local-density-functional formalism. The structure of ${\mathrm{C}}_{12}$ ${\mathrm{B}}_{24}$ ${\mathrm{N}}_{24}$, which is optimized by a non-SCF-MO method with Harris functional approximation, is distorted by at most 5% from that of ${\mathrm{C}}_{60}$. The electrons of ${\mathrm{C}}_{12}$ ${\mathrm{B}}_{24}$ ${\mathrm{N}}_{24}$ are localized on the N atoms, so that the network of π electrons of ${\mathrm{C}}_{60}$ is broken and the bond energy of ${\mathrm{C}}_{12}$ ${\mathrm{B}}_{24}$ ${\mathrm{N}}_{24}$ is about 0.7 eV/atom smaller than that of ${\mathrm{C}}_{60}$. The energy gaps between the highest-occupied MO and the lowest-unoccupied MO are 2.44 (${\mathrm{C}}_{12}$ ${\mathrm{B}}_{24}$ ${\mathrm{N}}_{24}$) and 1.63 eV (${\mathrm{C}}_{60}$).