A study on the structure and energetics of a single molybdenum atom adsorbed on the Ti O2 (110) surface is reported. All possible adsorption sites have been determined. Moreover, it is found that incorporation of the Mo atom into the first surface layer leads to considerably more stable structures than on any adsorption site. Different channels for migration of the molybdenum atom have been identified. The diffusion barriers of these channels have been determined. The results on structure and energetics are discussed by analyzing the electronic properties of the Mo Ti O2 (110) systems.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Sep 12 2007|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics