Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction

Stoodley, Matthew A.; Rochford, Luke A.; Lee, Tien-Lin; Klein, Benedikt P.; Duncan, David A.; Maurer, Reinhard J.

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.

Citation

Stoodley, M. A., Rochford, L. A., Lee, T.-L., Klein, B. P., Duncan, D. A., & Maurer, R. J. (2024). Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction. Physical Review Letters, 132(19), Article 196201. https://doi.org/10.1103/physrevlett.132.196201

• Journal Article Type: Article
• Acceptance Date: Apr 2, 2024
• Online Publication Date: May 7, 2024
• Publication Date: May 7, 2024
• Deposit Date: Feb 19, 2025
• Publicly Available Date: Feb 21, 2025
• Journal: Physical Review Letters
• Print ISSN: 0031-9007
• Electronic ISSN: 1079-7114
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 132
• Issue: 19
• Article Number: 196201
• DOI: https://doi.org/10.1103/physrevlett.132.196201
• Public URL: https://nottingham-repository.worktribe.com/output/41933071
• Publisher URL: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.132.196201