Influences of h on the adsorption of a single ag atom on si(111)-7 × 7 surface.
The adsorption of a single Ag atom on both clear Si(111)-7 × 7 and 19 hydrogen terminated Si(111)-7 × 7 (hereafter referred as 19H-Si(111)-7 × 7) surfaces has been investigated using first-principles calculations. The results indicated that the pre-adsorbed H on Si surface altered the surface electronic properties of Si and influenced the adsorption properties of Ag atom on the H terminated Si surface (e.g., adsorption site and bonding properties). Difference charge density data indicated that covalent bond is formed between adsorbed Ag and H atoms on 19H-Si(111)-7 × 7 surface, which increases the adsorption energy of Ag atom on Si surface.
Lin
Xiu-Zhu
XZ
Department of Physics, Xiamen University, 361005, Xiamen, China. lijing@xmu.edu.cn.
Li
Jing
J
Wu
Qi-Hui
QH