Ab-Initio Study on Adsorption and Diffusion of Au Atoms on Clean Si(001) and H-Si(001) Surface

Wei Wei Ju; Tong Wei Li; Jing Han You; Zheng Xin Tang; Xiao Yang Gong; Hui Wang; Zhi Qiang Zhen; Qing Guo Zhang

doi:10.4028/www.scientific.net/KEM.368-372.1699

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HomeKey Engineering MaterialsKey Engineering Materials Vols. 368-372Ab-Initio Study on Adsorption and Diffusion of Au...

Ab-Initio Study on Adsorption and Diffusion of Au Atoms on Clean Si(001) and H-Si(001) Surface

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.