Formation of Chiral Domains for Tartaric Acid on Cu(110): A Combined DFT and Kinetic Monte Carlo Study

Abstract

To explain the formation of the asymmetric (9 0,1 2) structure for R,R-bitartrate on the unreconstructed Cu(110) surface, we propose a model that takes into account the relevant interactions with the first and second shell of neighbors and the influence of an adsorbate-induced surface stress. We suggest that the surface stress occurs in the [110] direction, when more than three carboxylate groups bind next to each other to the same copper row. This stress is released if two or more copper atoms are left vacant between them. Considering this assumption the surface stress and the relevant pair interactions of bitartrate have been quantified by density functional theory. Employing kinetic Monte Carlo simulations this model was tested using all calculated parameters, reproducing the experimental (9 0, 1 2) R,R-bitartrate structure. This confirms the proposal that the empty trough is formed to release the surface stress caused by adsorption of R,R-bitartrate. This also leads us to suggest that a similar mecha...