In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M(111)(M = Pd,Pt,Cu,and Rh) surfaces.Our studies indicate that the most stable adsorption sites of Ar on Pd(111) and Pt(111) surfaces are found to be the fcc-hollow sites.However,for Ar adsorptions on Cu(111) and Rh(111) surfaces,the most favorable site is the on-top site.The density of states(DOS) is analyzed for Ar adsorption on M(111) surfaces,and it is concluded that the adsorption behavior is dominated by the interaction between 3s,3p orbits of Ar atoms and the d orbit of the base metal atoms.
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机译：Adsorption of benzene thiolate on the (111) surface of M (M = Pt, Ag, Cu) and the conductance of M/benzene dithiolate/M molecular junctions: a first-principles study
机译：Surface characterization and electrochemical behavior of well-defined Pt-Pd{111} single-crystal surfaces: A comparative study using Pt{111} and palladium-modified Pt{111} electrodes
