Toward numerically accurate first-principles calculations of nano-device charge transport characteristics: The case of alkane single-molecule junctions

Abstract

After briefly describing a first-principles computational package we have developed, we report its application to the coherent charge transport properties of single N-alkane molecules (N = 6, 8, 10 and 12) thiolate-bridged to flat Au(111) electrodes. The conductance scaling data are compared with those from recent experiments and other calculations. We describe several measures that resolve the so-called band lineup problem and explicitly demonstrate the errors arising from including an insufficient number of electrode metal atoms within the scattering region.