Ab-Initio Study on Adsorption and Diffusion of Au Atoms on Clean Si(001) and H-Si(001) Surface
Performing ab-initio total-energy calculations to investigate the adsorption and diffusion processes of the Au atoms with both the clean Si(001)-(1×1) and H-terminated Si(001)-(2×1) surfaces. It was found that, on the clean Si(001)-(1×1) surface, the most stable adsorption sites for Au atoms are middle part of four Si atoms, while on H-terminated Si(001)-(2×1) surface, the most stable sites are the middle part of a Si-Si dimer. The result showed that surface hydrogenation make most stable site transfer and affect the adsorption of Au on Si(001) surface.
Wei Pan and Jianghong Gong
W. W. Ju et al., "Ab-Initio Study on Adsorption and Diffusion of Au Atoms on Clean Si(001) and H-Si(001) Surface", Key Engineering Materials, Vols. 368-372, pp. 1699-1701, 2008