Chemical functionalization of graphene with defects

TL;DR

This paper investigates how defects in graphene influence its chemical properties and explores hydrogenation as a method to modify its electronic and magnetic characteristics for nanoelectronic applications.

Contribution

The study provides a comprehensive density functional analysis of defect-related chemical functionalization in graphene, including the effects of various defects and nanoribbon width.

Findings

Magnetism at graphene edges is sensitive to oxidation.

Hydrogenation of Stone-Wales defects can induce magnetic properties.

Defects significantly alter graphene's chemical reactivity.

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.