Now showing items 1-2 of 2

    • Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons 

      Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, Ekmel (Taylor and Francis, 2012)
      We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density ...
    • Mo2C as a high capacity anode material: a first-principles study 

      Çakir, D.; Sevik, C.; Gülseren, O.; Peeters, F. M. (Royal Society of Chemistry, 2016)
      The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. ...