Enhancement of Chemical Activity in Corrugated Graphene

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• 作者：Danil W. Boukhvalov ; Mikhail I. Katsnelson
• 刊名：Journal of Physical Chemistry C
• 出版年：2009
• 出版时间：August 13, 2009
• 年：2009
• 卷：113
• 期：32
• 页码：14176-14178
• 全文大小：113K
• 年卷期：v.113,no.32(August 13, 2009)
• ISSN：1932-7455

文摘

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.