Simulations of Molecular Packing on a Non-Interacting Hexagonal Lattice Substrate

Abstract

The isomeric e®ects on the adsorption geometry of di-halobenzene (C 6 H 4 X 2 ; X ¼ F, Cl, Br, I) and pentacene (C 22 H 14 Þ on the idealized non-interacting substrate are analyzed both qualitatively and quantitatively by means of Monte Carlo simulations. The shape of pentacene isomers and the relative positions of halogen atoms in di-halobenzene may be important in determination of the favored adsorption geometry, contributing to the thermodynamic and chemical factors a®ecting the determination of the adsorbate geometry for these system. These simple methods may be applied to any planar molecules to quantify the contributions to the adsorption geometry that arises solely from the topological or geometrical isomeric di®erences in the molecules of interest.