Dynamics of a charged Ne atom near graphene edges under a positive static electric field

Abstract

Using the density functional theory combined with the effective screening medium method, the dynamical properties of a Ne atom near graphene edges under an external electric field are investigated. The field-induced motions of a Ne atom near the graphene edges are sensitive to the initial position of Ne and the edge morphology of graphene. The Ne atom is attracted to the edge atomic sites of graphene when it is initially located above the edges. The Ne atom moves to the counter negative electrode when it is located alongside the armchair edge. The Ne atom approximately maintains its initial position when it is located alongside the zigzag edge owing to the polarity of the Ne atom induced by the edge morphology.