Papers by Author: Qing Guo Zhang

Abstract: Four kinds of three-dimensional structure of graphane are investigated using first-principles method. It is found that the energy of four different structures has little difference, so the conclusion can be drawn that the four structures are likely to exist synchronously in experiments.

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.