Formation of nanoscale gold chain on a Si(110) surface: A density functional investigation

The adsorption of gold (Au) atoms on a Si(110) surface is theoretically investigated by employing the first-principles plane wave pseudopotential method and the density functional scheme. We have examined the atomic geometries of stable atomic Au wire formation, leading to (1 x 2) and (2 x 5) reconstructions of the Si(110) surface, corresponding to the Au coverages of 0.25 monolayer and 0.4 monolayer, respectively. Both reconstructions are found to have metallic nature, with at least two dispersive bands crossing the Fermi level. The effective mass values of the near-Fermi bands are estimated and compared with the available experimental findings. (C) 2011 American Institute of Physics. [doi:10.1063/1.3638071]