Department of Physics, Xiamen University, 361005, Xiamen, China.
Nanoscale Res Lett. 2009 Oct 13;5(1):143-8. doi: 10.1007/s11671-009-9456-x.
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.
采用第一性原理计算研究了单个 Ag 原子在清洁 Si(111)-7×7 和 19 个氢终止 Si(111)-7×7（此后称为 19H-Si(111)-7×7）表面上的吸附。结果表明，Si 表面上预先吸附的 H 改变了 Si 的表面电子性质，并影响了 Ag 原子在 H 终止 Si 表面上的吸附性质（例如，吸附位和键合性质）。差分电荷密度数据表明，在 19H-Si(111)-7×7 表面上，吸附的 Ag 和 H 原子之间形成了共价键，这增加了 Ag 原子在 Si 表面上的吸附能。
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