Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles

O. Leenaerts, B. Partoens, and F. M. Peeters
Phys. Rev. B 80, 245422 – Published 15 December 2009

Abstract

We performed ab initio density-functional theory calculations to investigate the process of hydrogenation of a bilayer of graphene. 50% hydrogen coverage is possible in case that the hydrogen atoms are allowed to adsorb on both sides of the bilayer. In this case interlayer chemical bonding occurs which stabilizes the structure. At maximum coverage, a bilayer of graphane is formed which has properties that are similar to those of a single layer of graphane.

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  • Received 23 September 2009

DOI:https://doi.org/10.1103/PhysRevB.80.245422

©2009 American Physical Society

Authors & Affiliations

O. Leenaerts*, B. Partoens, and F. M. Peeters

  • Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium

  • *ortwin.leenaerts@ua.ac.be
  • bart.partoens@ua.ac.be
  • francois.peeters@ua.ac.be

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Issue

Vol. 80, Iss. 24 — 15 December 2009

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