471511 DFT Calculations of Multi-Coverage and Phase Adlayer Structure of Tryptophan on Cu(111)

Friday, November 18, 2016: 10:00 AM
Yosemite A (Hilton San Francisco Union Square)
Rees B. Rankin, Department of Chemical Engineering, Villanova University, Villanova, PA

In this work, we present results of DFT calculations, in conjunction with recent experiments via STM, to characterize the structure of low to moderate to high coverage adlayers

of the amino acid tryptophan on Cu(111) surfaces. This work characterizes the differences in structure between chiral enantiomeric

mixture dosings of the tryptophan on Cu(111). Because tryptophan has a large steric R-group, the 'universally' accepted assumption

of tridentate bonding surface bonding motifs may not be valid in this system; our results help elucidate the truth of this assumption for this (and possibly other related) systems. Current results indicate that long held assumptions about the tri-dentate chiral bonding motif footprint for amino acids on copper surfaces may be situationally dependent.

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