Simulating the ultrathin layer structure of dichloromethane on a solid substrate by means of density functional theory and molecular dynamics

Abstract

Calculations and a comparison analysis of the density profiles of an ultrathin layer of dichlo romethane on three types of solid flat substrates are performed using the functional density and atomistic molecular dynamics approaches. The efficiency of using these techniques as mutually complementary ways of describing the structural properties of nanosized surface layers is demonstrated.