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      Self-healing of vacancy defects in single-layer graphene and silicene

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      Author
      Özçelik, V. O.
      Gurel, H. H.
      Çıracı, Salim
      Date
      2013
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      2469-9950
      Electronic ISSN
      2469-9969
      Publisher
      American Physical Society
      Volume
      88
      Issue
      4
      Pages
      045440-1 - 045440-11
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      Self-healing mechanisms of vacancy defects in graphene and silicene are studied using first-principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation, and revealed atomistic mechanisms in the healing of single, double, and triple vacancies of single-layer graphene and silicene. Silicon adatom, which is adsorbed to silicene at the top site forms a dumbbell-like structure by pushing one Si atom underneath. The asymmetric reconstruction of the single vacancy in graphene is induced by the magnetization through the rebonding of two dangling bonds and acquiring a significant magnetic moment through the remaining unsaturated dangling bond. In silicene, three twofold coordinated atoms surrounding the single vacancy become fourfold coordinated and nonmagnetic through rebonding. The energy gained through new bond formation becomes the driving force for the reconstruction. Under the external supply of host atoms, while the vacancy defects of graphene heal perfectly, the Stone-Wales defect can form in the course of healing of silicene vacancy. The electronic and magnetic properties of suspended, single-layer graphene and silicene are modified by reconstructed vacancy defects. © 2013 American Physical Society.
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      http://hdl.handle.net/11693/20884
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.88.045440
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      • Department of Physics 2299
      • Institute of Materials Science and Nanotechnology (UNAM) 1775
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