原子在Au(111)表面吸附的第一性原理研究

Atomic adsorption on Au( 111) surface: a first principles study

采用密度泛函计算方法结合周期性平板模型进行结构优化,系统研究了H、O、N、S和C原子在Au(111)表面的吸附能、稳定吸附位点、吸附结构及扩散能垒等信息.现有计算结果如下:C、S、O、N和H原子的最稳定吸附位置均为Fcc空位,吸附能由弱到强的顺序为H<N<O<S<C.原子吸附后会引起表层Au原子间距的变化,以及造成表层Au原子或多或少地向上突起.

In this paper, the adsorption of some atoms＇ （ H, O, N, S and C） on Au（ 111 ） surface has been sys- tematically investigated based on the calculation of adsorption energy, preferred adsorption site, adsorption struc- ture, and diffusion energy barrier. Three-fold Fcc site is favorable for all atoms, and the order of adsorption en- ergy is H 〈 N 〈 O 〈 S 〈 C. The adsorption of atoms induces the elongation of Au--Au distance and to some ex- tent protrudes Au atom the surface.