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-Büttiker 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 metallike states, formed from the hybridization of Au 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. © 2010 American Chemical Society