Model calculations for benzene on Rh(111): a lattice-dynamical approach

Abstract A quasi-harmonic lattice-dynamical model has been used to analyze external frequencies for benzene adsorbed on Rh(111). Empirical external force fields which have been derived for a series of other aromatic hydrocarbons are employed for carbon and hydrogen non-bonded interactions, and Xe-Xe functions (and related averages) for the non-bonded interactions of Rh with the benzene molecule. In this way it is possible to choose the most probable among several alternative structures.