Physical Adsorption of Nitrogen and Xe on Ag (111) Surface: First-principles Density Functional Theory Comparative Investigation

Nitrogen adsorption on Ag (111) surface was studied using first-principles density-functional theory method. The geometry structure was fully relaxed and for nitrogen we found that it has two preferred adsorption sites that corresponding to the incommensurate and herring bone structures respectively. The adsorption energy, diffusion barrier, electronic properties were calculated and compared to the Xe/Ag (111) results.