The low temperature structure of ethylene monolayers physisorbed on the graphite basal plane

Abstract

The low temperature structure of low density ethylene monolayers physisorbed on the graphite basal plane has been examined by molecular dynamics calculations with an intermolecular potential based on atom–atom interactions. The simulations predict that the ethylene molecules are arranged in a herringbone with a centered rectangular unit cell of dimensions 4.95 Å × 7.05 Å. In this structure, the molecular C=C axes are parallel to the surface, and are oriented at 60° angles from each other, while the molecular planes are tilted some 55° from the plane of the surface. The structure was found to be essentially independent of the assumed corrugation of the graphite surface.