First principles-based adsorption comparison of group IV elements (C, Si, Ge, and Sn) on Au(111)/Ag(111) surface

摘要

We have reported a first-principle investigation of the structural properties of monomer and dimer for group IV elements (C, Si, Ge, and Sn) adsorbed on the Au(111) and Ag(111) surfaces. The calculations were performed by means of a plane wave based pseudopotential method under the framework of density functional theory. The results reveal the preference of adatom to be adsorbed on the hexagonal closed packed site of the metal (111) surfaces with strong binding energy. The structures introduce interlayer forces in the adsorbate. The strong bonding with the surface atoms is a result of p-d hybridization. The adsorption energy follows a sequence as one goes down in the group IV elements which imply that the interaction of the group IV elements with Au/Ag is decreasing as the atomic number increases.