Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations

D. W. Boukhvalov, M. I. Katsnelson, and A. I. Lichtenstein
Phys. Rev. B 77, 035427 – Published 22 January 2008

Abstract

Density-functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multilayer graphenes are performed. It is found that hydrogen-induced magnetism can survive only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a function of hydrogen concentration is calculated, as well as energy barriers for hydrogen binding and release. The results confirm that graphene can be perspective material for hydrogen storage. Difference between hydrogenation of graphene, nanotubes, and bulk graphite is discussed.

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  • Received 10 October 2007

DOI:https://doi.org/10.1103/PhysRevB.77.035427

©2008 American Physical Society

Authors & Affiliations

D. W. Boukhvalov*

  • Institute for Molecules and Materials, Radboud University of Nijmegen, NL-6525 ED Nijmegen, the Netherlands

M. I. Katsnelson

  • Institute for Molecules and Materials, Radboud University of Nijmegen, NL-6525 ED Nijmegen, the Netherlands

A. I. Lichtenstein

  • Institute of Theoretical Physics, University of Hamburg, 20355 Hamburg, Germany

  • *d.bukhvalov@science.ru.nl

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Vol. 77, Iss. 3 — 15 January 2008

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