Browsing by Author "Xian, L."

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    Atomic structure of the √3 × √3 phase of silicene on Ag (111)
    (American Physical Society, 2014-07-28) Cahangirov, S.; Özçelik, V. O.; Xian, L.; Avila, J.; Cho, S.; Asensio, M. C.; Çıracı, Salim; Rubio, A.
    The growth of the 3√×3√ reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here, by first-principles calculations, we show that 3√×3√ reconstructed silicene is constituted by dumbbell units of Si atoms arranged in a honeycomb pattern. Our model shows excellent agreement with the experimentally reported lattice constant and STM image. We propose a new mechanism for explaining the spontaneous and consequential formation of 3√×3√ structures from 3×3 structures on Ag substrate. We show that the 3√×3√ reconstruction is mainly determined by the interaction between Si atoms and have weak influence from Ag substrate. The proposed mechanism opens the path to understanding of multilayer silicon. ©2014 American Physical Society