David S. Sholl1, Rees B. Rankin2, Bhawna Bhatia2, and Joanna James2. (1) Carnegie Mellon University, Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, (2) Dept. of Chemical Engineering, Carnegie Mellon University, Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213
The ability to control enantiospecific aspects of molecular adsorption of chiral species on metal surfaces could have many implications in efforts to synthesize or separate chiral chemicals. We will describe two related aspects of our work using Density Functional Theory (DFT) to characterize chiral adsorption on well-characterized Cu surfaces. First, we will discuss the experimentally observed faceting of Cu(100) to form locally chiral Cu(3,1,17) facets following amino acid adsorption. We have used DFT to provide a detailed account of this process for glycine and alanine adsorption on Cu(100). Second, we will present DFT calculations probing enantiospecific chemisorption of a variety of small chiral species on intrinsically chiral Cu surfaces. These calculations allow several hypotheses regarding the general behavior of adsorbates on intrinsically chiral metal surfaces to be resolved.