Abstract
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.
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