Chemical functionalization of graphene with defects

Abstract

Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important for graphene-based nanoelectronics. Using hydrogen as an example, we have simulated a chemistry of imperfect graphene for a broad class of defects (Stone-Wales defects, bivacancy, nitrogen substitution impurity, and zigzag edges) by density functional calculations. We have studied also an effect of finite width of graphene nanoribbons on their chemical properties. It is shown that magnetism at graphene edges is fragile with respect to oxidation and, therefore, a chemical protection of the graphene edges may be required for application of graphene in spintronics. At the same time, hydrogenation of the Stone-Wales defects may be a perspective way to create magnetic carbon.

15 pages, 10 figures, discussion about magnetism and several references added

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