AVS 45th International Symposium
    Surface Science Division Friday Sessions
       Session SS1-FrM

Paper SS1-FrM9
Enantiospecific Adsorption of Chiral Hydrocarbons on Naturally Chiral Pt and Cu Surfaces

Friday, November 6, 1998, 11:00 am, Room 308

Session: Surface Structure and Strain
Presenter: D.S. Sholl, Carnegie Mellon University
Authors: T.D. Power, Carnegie Mellon University
D.S. Sholl, Carnegie Mellon University
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Many stepped metal surfaces exhibit chiral step structures which can, in principle, affect the properties of adsorbed chiral molecules@footnote 1@. These highly characterizable systems may be useful for isolating the fundamental mechanisms of enantiospecific reactions in chirally active heterogeneous catalysts. We have used Monte Carlo simulations to examine the energetic and entropic contributions to the free energy of adsorption of several chiral hydrocarbons adsorbed on naturally chiral Pt and Cu surfaces. By simulating both enantiomeric forms of the adsorbates, we are able to directly probe the enantiospecific nature of the adsorbate/surface interactions. These simulations have allowed us to explore the roles of adsorbate size and surface step spacing. Our results indicate that many examples of enantiospecific adsorption exist in which the energy shifts between enantiomers should be readily detectable using standard experimental tools such as Temperature Programmed Desorption. @FootnoteText@ @footnote 1@ C. F. McFadden, P. S. Cremer, and A. J. Gellman, Langmuir, 12 (1996) 2483.