First-principles investigation of hydrogen adatoms on uniaxially strained graphene

Abstract

We have performed first-principles studies on adsorption patterns of hydrogen adatoms on uniaxially strained graphene. Our simulation reveals that the adsorption energy of adatoms are sensitive to the strain. Hydrogen adatoms on zigzag strained graphene tend to form a chain-like adsorption patterns perpendicular to the strain direction, but those under armchair strain cannot form any long-range chain pattern. We explain our results in terms of a tight-binding model and the electronic structure of strained graphene. These anisotropic adsorption behaviors under uniaxial strain suggest methods for obtaining regular adsorption patterns and tailoring the electronic structure of graphene.