Metal-like Electrical Conductance in Boron Fullerenes

Electron transport properties of B-fullerenes, B-80 and B-100, are investigated with the use of the first-principles density functional theory (DFT), in conjunction with the Landauer-Buttiker formalism and compared with C-fullerene, C-60, under similar conditions. The differential conductance and the tunnel Current for B-fullerenes sandwiched between Au contacts are calculated to be much higher than those for C-60. An analysis of the calculated density of states and frontier orbitals suggests Such a behavior of B-fullerenes to result from metal-like states, formed from the hybridization of ALL 6s orbital with the highest Occupied molecular orbital of B-fullerenes delocalized over the equator of the icosahedral cages, generally absent in Au-C-60-Au complex. Due to their enhanced electron transport properties, B-fullerenes appear to be attractive candidates for future nanoscale electronics.