화학공학소재연구정보센터
Materials Science Forum, Vol.383, 177-184, 2002
A DFT study of Au deposition on (001) surface of TiN
The structure and local electron properties of All atoms deposited on the (001) surface of TiN has been theoretically analysed using a periodic slab model and density functional based calculations. The surface was described by a 2x2 cell five layers thick, on which gold atoms arc added. Deposition of single atoms on the surface, (thickness = 0.25 monolayers), shows that the preferred site is on-top of Ti atoms, with a metal-surface distance of 2.49Angstrom. The computed adsorption energy for this site is -1.92eV, which is only slightly lower than that between two Ti surface atoms (-1.90eV). On-top nitrogen sites are less favorable by about 0.4eV. 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.