• 文献标题:   Enhancement of Chemical Activity in Corrugated Graphene
  • 文献类型:   Article
  • 作  者:   BOUKHVALOV DW, KATSNELSON MI
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Radboud Univ Nijmegen
  • 被引频次:   128
  • DOI:   10.1021/jp905702e
  • 出版年:   2009

▎ 摘  要

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.