Chapter

GraphITA 2011

Part of the series Carbon Nanostructures pp 203-208

Date:

Ab Initio Studies on the Hydrogenation at the Edges and Bulk of Graphene

  • S. HaldarAffiliated withDepartment of Physics, University of Pune Email author 
  • , S. BhandaryAffiliated withDepartment of Physics and Astronomy, Uppsala University
  • , P. ChandrachudAffiliated withDepartment of Physics, University of Pune
  • , B. S. PujariAffiliated withNational Institute of Nanotechnology
  • , M. I. KatsnelsonAffiliated withRadboud University Nijmegen, Institute for Molecules and Materials
  • , O. ErikssonAffiliated withDepartment of Physics and Astronomy, Uppsala University
  • , D. KanhereAffiliated withDepartment of Physics, University of Pune
  • , B. SanyalAffiliated withDepartment of Physics and Astronomy, Uppsala University

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Abstract

The opening of a band gap in graphene through chemical functionalization and realization of nanostructures, is an important issue for technological applications. Using first principles density functional theory, we show that how one can modify the electronic structure of bulk and nanoribbons of graphene by hydrogenation. It is shown that the hydrogenation of bulk graphene occurs through the formation of compact hydrogenated C islands. This also paves a unique way to realize zigzag and armchair nanoribbons at the interfaces between hydrogenated and bare C atoms and opens up the possibility to tune the band gap by controlling the width of the graphene-graphane interface. Moreover, we have studied the stability of hydrogenated edges of nanoribbons at finite temperature and pressure of hydrogen gas. It is shown that a dihydrogenated edge, which opens up a gap, can be stabilized under certain thermodynamic conditions.