Abstract
First-principles calculations using the Vienna Ab Initio Simulation Package (VASP) have been performed in order to scrutinize the hydrogen–graphene interaction. Emphasis has been placed on how surface relaxation and the prior chemisorption of one, two and three hydrogen atoms on graphene affect the adsorption properties of an encroaching gas phase hydrogen atom. Chemisorption at the para site was found to be barrierless, while it has been shown that a stable ortho adsorbate can form directly from the gas phase. Adsorption of the third and fourth H atoms was found in all cases to have a significant barrier. The resultant minimum energy structures show a reasonable agreement with scanning tunneling microscopy images obtained by Hornekær et al (2007 Chem. Phys. Lett.446 237).
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