Clustering of CF4 on graphite as studied by molecular dynamics simulation

Abstract

Molecular dynamics simulations of CF4 monolayer physisorbed on graphite are performed. The results of the simulations indicate that 2×2 commensurate phase is attained at the surface for coverage of 0.8 but it contains a large uncovered region. A CF4 molecule is adsorbed with its three fluorine atoms, librates about the axes parallel to the graphite surface and rotates about the axis perpendicular to the plane. The frequency of the molecular translational diffusion increases on heating and the melting of two-dimensional solid is recognized around 70 K.