Hydrogen adatoms on graphene: the role of hybridization and lattice distortion

Abstract

Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_z$ orbitals. The hybridization primarily takes place between the adsorbate's s orbital and the graphene $p_z$ orbitals. We also show that the impurity interaction with the graphene atoms is limited to only a few nearest neighbors, allowing us to construct a compact TB model for the impurity-graphene system with an arbitrary impurity distribution. The complexity of our model scales with the number of impurities, not their separation, making it especially useful in the study of low impurity concentrations.

10 pages, 7 figures

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