A First Principles Density Functional Study of Au Deposition on TiN (001) Surface

Abstract: The structure and local electron properties of Au atoms deposited on the TiN (001) surface has been theoretically analyzed using a periodic slab model and density func-tional based calculations. The surface is described by means of a 2x2 cell five layers thick, on which gold atoms are added. Deposition of single atoms on the surface, (θ = 0.25 ML), shows that the preferred site is on-top of Ti atoms, with a metal-surface distance of 2.49 Å. The computed adsorption energy for this site is-1.92 eV, only slightly lower than that lying between two Ti surface atoms (-1.90 eV). The on-top nitrogen sites are less favorable by about 0.4 eV. The calculations were carried out using the Perdew-Wang 91 exchange corre-lation functional and ultra soft pseudopotentials, with electronic states represented by a plane-wave expansion