Physics – Condensed Matter – Materials Science
Scientific paper
2010-02-22
Phys. Rev B. 81, 205412 (2010) - Published May 10, 2010
Physics
Condensed Matter
Materials Science
Scientific paper
Adsorption of gaseous species, and in particular of hydrogen atoms, on graphene is an important process for the chemistry of this material. At the equilibrium geometry, the H atom is covalently bonded to a carbon that puckers out from the surface plane. Nevertheless the \emph{flat} graphene geometry becomes important when considering the full sticking dynamics. Here we show how GGA-DFT predicts a wrong spin state for this geometry, namely $S_z$=0 for a single H atom on graphene. We show how this is caused by the self-interaction error since the system shows fractional electron occupations in the two bands closest to the Fermi energy. It is demonstrated how the use of hybrid functionals or the GGA+$U$ method an be used to retrieve the correct spin solution although the latter gives an incorrect potential energy curve.
Casolo Simone
Darling George R.
Flage-Larsen Espen
Løvvik Ole Martin
Tantardini Gian Franco
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