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      Adsorption of group IV elements on graphene, silicene, germanene and stanene: dumbbell formation

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      Author(s)
      Ozcelik, V. O.
      Kecik, D.
      Durgun, Engin
      Çıracı, Salim
      Date
      2014-12-09
      Source Title
      Journal of Physical Chemistry C
      Print ISSN
      1932-7447
      Publisher
      ACS Publications
      Volume
      119
      Issue
      1
      Pages
      845 - 853
      Language
      English
      Type
      Article
      Item Usage Stats
      273
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      305
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      Abstract
      Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the dumbbell formation mechanisms and energetics of Group IV atoms adsorbed on graphene, silicene, germanene and stanene monolayer honeycomb structures. The stabilities of the binding structures are further confirmed by performing ab-initio molecular dynamics calculations at elevated temperatures, except for stanene which is subject to structural instability upon the adsorption of adatoms. Depending on the row number of the adatoms and substrates we find three types of binding structures, which lead to significant changes in the electronic, magnetic, and optical properties of substrates. In particular, Si, Ge and Sn adatoms adsorbed on silicene and germanene form dumbbell structures. Furthermore, dumbbell structures occur not only on single layer, monatomic honeycomb structures, but also on their compounds like SiC and SiGe. We show that the energy barrier to the migration of a dumbbell structure is low due to the concerted action of atoms. This renders dumbbells rather mobile on substrates to construct new single and multilayer Si and Ge phases.
      Keywords
      Adatoms
      Adsorption
      Binding Energy
      Calculations
      Density Functional Theory
      Germanium
      Graphene
      Honeycomb Structures
      Molecular Dynamics
      Multilayers
      Optical Properties
      Silicon
      Silicon Carbide Ab Initio Molecular Dynamics
      Elevated Temperature
      First-principles Calculation
      Formation Mechanism
      Germanene
      Group Iv Atom
      Single Layer
      Structural Instability
      Permalink
      http://hdl.handle.net/11693/12631
      Published Version (Please cite this version)
      https://doi.org/10.1021/jp5106554
      Collections
      • Department of Physics 2550
      • Institute of Materials Science and Nanotechnology (UNAM) 2256
      • Nanotechnology Research Center (NANOTAM) 1179
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