Adsorption of gold on hydrogen terminated Si(0 0 1): Formation of chain structure

Abstract Possible formation of stable Au atomic wire on the hydrogen terminated Si(0 0 1): 3 × 1 surface is investigated under the density functional formalism. The hydrogen terminated Si(0 0 1): 3 × 1 surface is patterned in two different ways by removing selective hydrogen atoms from the surface. The adsorption of Au on such surfaces is studied at different sub-monolayer coverages. At 4/9 monolayer (ML) coverage, zigzag continuous Au chains are found to be stable on the patterned hydrogen terminated Si(0 0 1): 3 × 1 surface. The reason for the stability of the wire structures at 4/9 ML coverage is explained. It is to be noted that beyond 4/9 ML coverage, the additional Au atoms may introduce clusters on the surface. The continuous atomic gold chains on the substrate may be useful for the fabrication of atomic scale devices.