Interaction potential and chiral discrimination between an alanine molecule and a quartz surface

Abstract

The calculation of the interaction energy between a quartz crystal surface and a chiral molecule is considered. The various contributions (electrostatic, dispersion, hydrogen bond, and repulsion) to this energy are separately treated and computed using atom–atom summation or Fourier expansion techniques. The discussion of the resulting potential surface allows us to exhibit an influence of the chiral character of the adsorbed molecule; this may amount to a few percent of the total interaction energy for closest approaches. A possible connection with the experimental results is suggested.