Year: 2009
Type: article
Abstract: Simulation of the 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 the appearance of midgap states which leads to an additional strong increase of chemisorption energy. These results open a way for tunable functionalization of graphene; namely, depending on the curvature of the ripples, one can provide both homogeneous (for small curvatures) and spot-like (for large curvatures) functionalization.
DOI: 10.1021/jp905702e
Institution: Radboud University Nijmegen
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2145746172