Monte Carlo Simulations of the Adsorption of Anisotropic Noninteracting Molecules on the (111) Surface of a FCC Crystal

Abstract

We present results of computer Monte Carlo simulations of the formation of adsorption layers composed of noninteracting molecules of benzene, anthracene, and pentacene on the Ag(111) surface. The dependences of the chemical potential of the molecules on the density of the molecular layer (surface coverage) are obtained. By means of the thermodynamic integration method the configurational entropy of the molecular layer is evaluated as a function of surface coverage. It is shown that the substitution of benzene by pentacene results in a more than twofold decrease of the maximum entropy of the molecular layer. The presence of steps on the substrate surface also leads to a decrease of the molecular layer entropy. If the distance between the steps is comparable to the linear size of the molecule, the molecules in dense adsorption layers orient preferentially parallel to the step edges.