title: First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface.
abstract: The pathway of H diffusion that will induce the migration of Pd atom is investigated by employing first principles calculations based on density functional theory to explain the origin of missing-row reconstruction of Pd(110).The calculated activation barrier and the H-induced reconstruction energy reveal that the long bridge-to-tetrahedral configuration is the energetically favored process for the initial stage of reconstruction phenomenon. While the H diffusion triggers the migration of Pd atom, it is the latter process that significantly contributes to the activated missing-row reconstruction of Pd(110). Nonetheless, the strong interaction between the diffusing H and the Pd atoms dictates the occurrence of reconstructed surface.
authors.affiliation: Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan.
authors.forename: Allan Abraham B
authors.initials: AA
authors.lastname: Padama
authors.affiliation: Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan.
authors.forename: Hideaki
authors.initials: H
authors.lastname: Kasai