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      Atomic structure of the √3 × √3 phase of silicene on Ag (111)

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      Author(s)
      Cahangirov, S.
      Özçelik, V. O.
      Xian, L.
      Avila, J.
      Cho, S.
      Asensio, M. C.
      Çıracı, Salim
      Rubio, A.
      Date
      2014-07-28
      Source Title
      Physical Review B
      Print ISSN
      1098-0121
      Publisher
      American Physical Society
      Volume
      90
      Issue
      3
      Pages
      035448-1 - 035448-5
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      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
      Keywords
      68.65.Ac
      73.61.Ey
      81.05.Dz
      Permalink
      http://hdl.handle.net/11693/12628
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.90.035448
      Collections
      • Department of Physics 2550
      • Institute of Materials Science and Nanotechnology (UNAM) 2258
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