FIRST-PRINCIPLES AND MOLECULAR DYNAMICS SIMULATIONS OF METHANE ADSORPTION ON GRAPHENE

Abstract

First-principle real-space calculations within a time-dependent local density approximation show fluctuating charge distribution in a methane molecule physisorbed on a finite-size graphene sheet, which in turn bends forming a concave surface under multipole-multipole interaction and the carbon network vibrates in a complex way: a metastable physisorbed state occurs.