Enhancement of chemical activity in corrugated graphene

TL;DR

This study uses density functional theory to show that increasing the curvature of corrugated graphene enhances its chemical activity, enabling tunable functionalization through ripple curvature control.

Contribution

It demonstrates how ripple curvature in graphene can be manipulated to control its chemical activity and functionalization modes.

Findings

Higher ripple curvature increases chemical activity.

Midgap states emerge with increased curvature.

Curvature-dependent functionalization modes are possible.

Abstract

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.