▎ 摘　　要

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 NO2 is unable to form a covalent bond with bare graphene, it becomes possible in some structures of hydrogenated 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 the potential prospects of these materials and discussion about possible synthesizing routes may help further research on graphene-based materials.