Calculation of dye-dye and dye-Ag X surface interaction energies

Abstract

The computation of the interaction energy between an adsorbed dye molecule and the silver halide surface has been accomplished through the use of a new code which is based upon CHEMLAB. The surface interaction energies have been computed for 1,1′-ethylene-2,2′-cyanine, a dye molecule, in both monomeric and aggregated configurations on the (100) surfaces of AgBr and AgCl. The model predicts reasonable configurations for the adsorbed dye monomer and its H- and B-aggregates. At high dye levels, the adsorption of aggregated forms is found to be favored over an adsorbed monolayer of monomeric dye molecules. Using the current interaction potentials, however, it was found that the adsorption of the dye on the AgCl (100) surface was slightly favored over that on the AgBr (100) surface. This finding, although at variance with experimental data, may be attributed to the use of an unrelaxed silver halide surface in these computations.