(757i) DFT Calculations of Multi-Coverage and Phase Adlayer Structure of Tryptophan on Cu(111)
AIChE Annual Meeting
2016
2016 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena II
Friday, November 18, 2016 - 10:00am to 10:15am
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.