Graphene-mediated interaction between hydrogen adsorbates

Abstract

© 2020 American Physical Society. Interaction between adsorbed hydrogen atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex nonmonotonic interaction profile. We show that the strength and sign of the interaction are dictated by the adsorbate arrangement, as well as the system doping. The path integral approach given here allows one to compute energies and densities in an efficient manner without relying on exact diagonalization.