物理学报2011，Vol.60Issue(5)：570-575,6.
SrTiO3(001)表面上Au和N原子相互作用的第一性原理研究
First principles study of interactions between Au and N atoms on SrTiO3 ( 001) surface
房丽敏1
作者信息
- 1. 广东第二师范学院物理系,广州,510303
- 折叠
摘要
Abstract
First principles PWPP calculations based on the density functional theory were carried out to study the microscopic mechanism of the interaction between Au and N atoms on SrTiO3 (001) surface. From analysis of the related energies and density of states, it was confirmed that there is clearly a synergy effect between the substitution of N for the surface O atoms and the adsorption of Au atoms on the SrTiO3 (001) surface. In other words, the substitution of N atoms for O atoms stabilizes the Au atoms adsorbed on the surface, and the presence of the adsorbed Au atoms can also favor the process of N substitution on the surface.关键词
表面结构/相互作用/第一性原理Key words
structure of surfaces/ interactions/ first-principles theory引用本文复制引用
房丽敏..SrTiO3(001)表面上Au和N原子相互作用的第一性原理研究[J].物理学报,2011,60(5):570-575,6.
