The Electronic Structure of Crystalline Boron Carbide I: B12 Icosahedra and C-B-C Chains

The one-electron energy levels of boron carbide, B13C2, consisting of B12 icosahedra and C-B-C chains have been calculated self-consistently. Calculations for B12 icosahedra without the chains and for C-B-C chains without the icosahedra were performed using the same crystal geometry for comparison. Charge density plots of the total charge densities and individual orbital densities are given to elucidate the nature of the interactions between the atoms of the icosahedra and chains.