The electric field gradient as a signature of the binding and the local structure of adatoms on graphene

Abstract

We examined the interaction between adatoms and graphene for Ag, Cd, In and Hg by density functional theory. We establish a relation between the binding energy and the electric-field gradient tensor (EFG) for each atom, which indicates that hyperfine interactions can be used to probe the binding and stability of adatoms on graphene. The EFG is also shown to be a fingerprint for the local configuration, even at the sub-Angstrom scale. This work demonstrates how suitable hyperfine methods, such as perturbed angular correlation spectroscopy, can be used to experimentally unravel details of atomic adsorption on graphene, and by extension on two-dimensional materials in general.