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Movement of Benzenedithiol on an FCC(111) Au Surface

Andrea Becker
Department of Chemistry, University of Tennessee

In order to realistically analyze a molecular junction, molecular dynamics should be applied to the system. Before the molecular junction of a benzenedithiol molecule bound between two gold electrodes can be simulated, the force field parameters of the system should be checked to ensure a valid representation. Thus to test the force field constants calculated from UFF1, the potential is applied to a system of one benzenedithiol molecule placed on an FCC(111) gold surface, and the movement of the molecule analyzed.

Interactive Structure


Color Legend:

  • Gold (surface) = Gold (Au)
  • Yellow (molecule) = Sulfur (S)
  • Grey = Carbon (C)
  • White = Hydrogen (H)

References

1. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard III, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114:10024-10035. doi: 10.1021/ja00051a040

2. Leng, Y.; Keffer, D. J.; Cummings, P. T. J. Phys. Chem. B. 2003, 107:11940-11950. doi: 10.1021/jp034405s

posted: April 2016.
updated: April 2016.