The first-principle study on chlorine-modified silver surfaces

摘要: Abstract The properties of the Cl-modified Ag(1 1 1), (1 0 0) and (1 1 0) surfaces are studied using first-principle density functional theory calculations with ultrasoft pseudopotential generalized gradient approximation. preferred adsorption site, relaxation surface structure, energy, work function change property coverage investigated. Ag(1 1 1) increases upon Cl modification, while those reduce. most stable sites chlorine atom on Ag(1 0 0) hollow ones, that Ag(1 1 0) is bridge site. silver adsorption, as a result electron transfer from to atom. effect energy mainly determined by Cl–Cl distance surface.