Computational Study of Porphine Monolayers on Graphite

In this study, we employed density functional theory and molecular dynamics simulations to investigate the behavior of porphine adsorbed on graphite at near monolayer densities. We find correlations between the orientational order of the porphine molecules and the structure of the monolayer, with disorder emerging as the density of the adsorbate layer departs from its zero-spreading pressure condition.