Molecular-dynamic analysis of fast heating of a mercury film on graphene

Abstract

Stepwise heating of a mercury film on graphene with Stone–Wales defects and hydrogenated edges is studied by the molecular dynamics methods at 800 K. Transformation of the film into a drop and its detachment from graphene is observed at a temperature of ∼700 K. The phonon spectra determined by horizontal and vertical atomic vibrations, the mobility coefficients of Hg atoms separated in directions, the density profile and radial distribution function of mercury, the angular distribution of nearest geometrical neighbors, the stress tensor of graphene, and the roughness of a graphene sheet are calculated.