Browsing by Keywords "Plane wave calculations"

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    • Effects of silicon and germanium adsorbed on graphene 

      Aktürk, E.; Ataca, C.; Çıracı, Salim (A I P Publishing LLC, 2010)
      Based on the first-principles plane wave calculations, we studied the adsorption of Si and Geon graphene. We found that these atoms are bound to graphene at the bridge site with a significant binding energy, while many ...

    • High-capacity hydrogen storage by metallized graphene 

      Ataca, C.; Aktürk, E.; Çıracı, Salim; Ustunel H. (AIP Publishing, 2008)
      First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li 2s orbital is donated to ...