Molecular dynamics simulation of two-sided chemical modification of carbon nanoribbons on a solid substrate

Abstract

The position of a graphene nanoribbon on a solid substrate allows the chemical modification of only one of the nanoribbon sides. A method was proposed that enables the chemical modification of the other side, too. It was numerically modeled how a nanoribbon separated from a substrate rolls up into a roll and how the roll unrolls on a flat substrate. The dependences of the number of coils and the radii of rolls forming by hydrogenation on the nanoribbon length and width were determined.