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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 functional 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, (ÃŽÂ¸ = 0.25 ML), shows that the preferred site is on-top of Ti atoms, with a metal-surface distance of 2.49 ÃƒÂ…. 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 correlation functional and ultra soft pseudopotentials, with electronic states represented by a plane-wave expansion

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