Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction
Matthew A. Stoodley, Luke A. Rochford, Tien‐Lin Lee, Benedikt P. Klein, David A. Duncan, Reinhard J. Maurer
Abstract
We report the quantitative adsorption structure of pristine graphene on Cu(111) determined using the normal incidence x-ray standing wave technique. The experiments constitute an important benchmark reference for the development of density functional theory approximations able to capture long-range dispersion interactions. Electronic structure calculations based on many-body dispersion-inclusive density functional theory are able to accurately predict the absolute measure and variation of adsorption height when the coexistence of multiple moiré superstructures is considered. This provides a structural model consistent with scanning probe microscopy results.