Thermodynamic properties of fluorine monolayers deposited on graphite

Publisher Website
Google Scholar
Abstract
The properties of F2 monolayers on graphite are calculated using both a constant pressure and constant density Monte Carlo procedure with deformable periodic boundary conditions. A wide range of thermodynamic quantities and order parameters are determined over the temperature range 0≤T≤35 K. The ground state is found to be an incommensurate, centered rectangular structure with molecules oriented in the plane of the substrate in a herringbone arrangement. At T=19 K, a phase change occurs into a triangular structure, accompanied by an orientational transition. Details of the phases and the transition are given.