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Influences of H on the Adsorption of a Single Ag Atom on Si(111)-7 × 7 Surface

Xiu-Zhu Lin1, Jing Li12* and Qi-Hui Wu13*

Author Affiliations

1 Department of Physics, Xiamen University, 361005, Xiamen, China

2 Pen-Tung Sah MEMS Research Center, Xiamen University, 361005, Xiamen, China

3 Department of Physics, La Trobe University, Bundoora, VIC, 3086, Australia

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Nanoscale Research Letters 2009, 5:143-148  doi:10.1007/s11671-009-9456-x

Published: 13 October 2009


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.

Si(111); H adsorption; Ag adsorption; First-principles calculations