ABSTRACT
Among fully hydrogenated graphenes, graphane has acquired a particular widespread attention from the graphene community. The quantum mechanochemical reaction coordinate approach disclosed atomically matched peculiarities of the mechanical behavior highlighted the origin of the mechanical anisotropy of graphene, and made allowance for tracing a deformation-stimulated change in the chemical reactivity of both nanographene body as a whole and its individual atoms. The occurrence of the rubbery high-elastic state is usually attributed to a high conformational ability of polymers, which is provided by low-frequency torsional and deformational vibrations. The molecule is divided into two fragments, one of which is a shortened equilibrated nanographene, while the other presents an alternative alkane, acetylene, and carbene chain. A vibration-involving deformation concept explains the decrease in Young's moduli connecting the latter with softening C-C stretching vibrations in the due course of the sp2 - to - sp3 bonding transition.
