First-principles investigation of hydrogen adatoms on uniaxially strained graphene

TL;DR

This study uses first-principles calculations to explore how uniaxial strain influences hydrogen adatom adsorption patterns on graphene, revealing strain-sensitive energies and anisotropic chain formations.

Contribution

It provides new insights into strain-dependent adsorption behaviors and offers a theoretical framework for controlling graphene's surface chemistry and electronic properties.

Findings

Adsorption energy varies with strain direction.

Hydrogen forms chain patterns on zigzag strained graphene.

No long-range chains form under armchair strain.

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.