A DFT study of Au deposition on (001) surface of TiN

作者：Hernandez NC^*; Sanz JF

来源：NITRIDES AND OXYNITRIDES 2, TRANS TECH PUBLICATIONS LTD, BRANDRAIN 6, CH-8707 ZURICH-UETIKON, SWITZERLAND, 177-184, 2002.

• TiN
• functional density calculations
• molecular modelling

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.

• 出版日期2002