Now showing items 1-13 of 13

    • Adsorption of carbon adatoms to graphene and its nanoribbons 

      Ataca, C.; Aktürk, E.; Şahin, H.; Çıracı, Salim (AIP Publishing, 2011)
      This paper investigates the adsorption of carbon adatoms on graphene and its nanoribbons using first-principles plane wave calculations within density functional theory. The stability at high carbon adatom coverage, ...
    • Chlorine adsorption on graphene: chlorographene 

      Şahin, H.; Çıracı, Salim (American Chemical Society, 2012)
      We perform first-principles structure optimization, phonon frequency, and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene ...
    • Electronic and magnetic properties of graphane nanoribbons 

      Şahin, H.; Ataca, C.; Çıracı, Salim (American Physical Society, 2010)
      In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ...
    • First-principles calculations of spin-dependent conductance of graphene flakes 

      Şahin, H.; Senger, R. T. (The American Physical Society, 2008)
      Using ab initio density-functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene ...
    • Graphene coatings: an efficient protection from oxidation 

      Topsakal, M.; Şahin, H.; Çıracı, Salim (American Physical Society, 2012)
      We demonstrate that graphene coating can provide efficient protection from oxidation by posing a high-energy barrier to the path of oxygen atom, which could have penetrated from the top of the graphene to the reactive ...
    • Magnetization of graphane by dehydrogenation 

      Şahin, H.; Ataca, C.; Çıracı, Salim (AIP Publishing, 2009)
      Using first principles calculations, we show that each hydrogen vacancy created at graphane surface results in a local unpaired spin. For domains of hydrogen vacancies the situation is, however, complex and depends on the ...
    • Mechanical and electronic properties of MoS2 nanoribbons and their defects 

      Ataca, C.; Şahin, H.; Aktürk, E.; Çıracı, Salim (American Chemical Society, 2011)
      We present our study on atomic, electronic, magnetic, and phonon properties of the one-dimensional honeycomb structure of molybdenum disulfide (MoS 2) using the first-principles plane wave method. Calculated phonon frequencies ...
    • Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations 

      Şahin, H.; Cahangirov, S.; Topsakal, M.; Bekaroglu, E.; Akturk, E.; Senger, R. T.; Çıracı, Salim (American Physical Society, 2009)
      Using first-principles plane-wave calculations, we investigate two-dimensional (2D) honeycomb structure of group-IV elements and their binary compounds as well as the compounds of group III-V elements. Based on structure ...
    • Spintronic properties of zigzag-edged triangular graphene flakes 

      Şahin, H.; Senger, R. T.; Çıracı, Salim (AIP Publishing LLC, 2010)
      We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of ...
    • Stable, single-layer MX 2 transition-metal oxides and dichalcogenides in a honeycomb-like structure 

      Ataca, C.; Şahin, H.; Çıracı, Salim (American Chemical Society, 2012)
      Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX 2) might offer properties superior to those of graphene. So far, only very few MX 2 compounds have been synthesized as suspended ...
    • Structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes from first principles 

      Şahin, H.; Çıracı, Salim (American Physical Society, 2011)
      Motivated by the state of the art method for fabricating high-density periodic nanoscale defects in graphene, the structural, mechanical, and electronic properties of defect-patterned graphene nanomeshes including diverse ...
    • Structures of fluorinated graphene and their signatures 

      Şahin, H.; Topsakal, M.; Çıracı, Salim (American Physical Society, 2011)
      Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely, fully fluorinated chair conformation, is found to display crucial features, such ...
    • Two-and one-dimensional honeycomb structures of silicon and germanium 

      Cahangirov, S.; Topsakal, M.; Aktürk, E.; Şahin, H.; Çıracı, Salim (American Physical Society, 2009)
      First-principles calculations of structure optimization, phonon modes, and finite temperature molecular dynamics predict that silicon and germanium can have stable, two-dimensional, low-buckled, honeycomb structures. Similar ...