2009/05/13 by D. W. Boukhvalov, Danil W. Boukhvalov, M. I. Katsnelson +2 · 1 citation
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Carbon Nanotubes in Composites #Chemistry #Computational chemistry #Curvature #Density functional theory #FOS: Physical sciences #Geometry #Graphene #Graphene and Nanomaterials Applications #Graphene research and applications #Homogeneous #Materials Science (cond-mat.mtrl-sci) #Materials science #Mathematics #Mean curvature #Nanotechnology #Physical chemistry #Physics #Quantum mechanics #RADIUS #Radius of curvature #Ripple #Statistical physics #Surface modification #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0905.2137
7 pages 3 figures. One figure added, description of the shape of ripples expanded. Final version, to be published in J. Phys. Chem. C
openalex publication_date 2009/05/13 · arxiv created 2009/06/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Simulation of chemical activity of corrugated graphene within density functional theory predicts an enhancement of its chemical activity if the ratio of height of the corrugation (ripple) to its radius is larger than 0.07. Further growth of the curvature of the ripples results in appearance of midgap states which leads to an additional strong increase of chemisororption energy. These results open a way for tunable functionalization of graphene, namely, depending of curvature of the ripples one can provide both homogeneous (for small curvatures) and spot-like (for large curvatures) functionalization.