On the stability and existence of nitro-graphene, nitro-graphane, and nitro-graphene oxide

TL;DR

This paper investigates the stability and potential existence of nitro-graphene derivatives, revealing that NO2 bonds can form in certain modified graphene structures, which could guide future synthesis efforts.

Contribution

It provides first-principles analysis showing NO2 bonds form in graphane, fluorographene, and graphene oxide, expanding understanding of nitro-graphene derivatives.

Findings

NO2 cannot bond with bare graphene

NO2 bonds can form in graphane, fluorographene, and graphene oxide

Analysis of C-NO2 bond strength influenced by surroundings

Abstract

Here, the possibility of the existence of nitro-graphene derivatives with undisturbed graphene backbone is considered. Based on the first-principles calculation, it is shown that while NO$_2$ is unable to form a covalent bond with bare graphene, it becomes possible in some structures of graphane, fluorographene, and graphene oxide. This paper presents, among others, an analysis of the surrounding influence on the C-NO$_2$ bond strength. The author believes, that potential prospects of these materials and discussion about possible synthesizing routes may help further research on graphene-based materials.