A Force Field for Simulating Ethanol Adsorption on Au(111) Surfaces. A DFT Study

摘要

The development of a DFT force field to describe the adsorption of ethanol on Au(111) surfaces is presented. An analytical potential energy function is proposed based on fitting the DFT results by means of genetic algorithms. A preliminary test of the force field by Monte Carlo simulations shows a good consistency between the DFT and simulation results. They are also related to previous theoretical and spectroscopic studies on the adsorption of methanol and ethanol on gold clusters.