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Hydrogen dissociation in molecular junctions containing 1,4-benzenedithiol

Matthew R. Curry
Department of Chemistry, University of Tennessee

As thiols are often used to generate gold-sulfur interfaces, thanks to their functionalization of gold particles and surfaces via linking molecules to surfaces, thiol terminated molecules have become a major staple in the study of single molecule molecular junctions. As such, gold-1,4-benzenedithiol-gold has been extensively investigated experimentally. Molecular break junction techniques have reported the conductance of gold-1,4-benzenedithiol-gold junctions. Although these experiments have yielded multiple conductance groups, leading to debate regarding the origin of the conductance distribution. Thus, theoretical models have attempted to elucidate the distribution via static approximations of the conductance. This problem has led to gold-1,4-benzenedithiol-gold becoming ubiquitous in theoretical studies. Despite the ubiquity of gold-1,4-benzenedithiol-gold junctions in theoretical studies, the exact nature of the interface remains elusive. In particular, how the thiols choose to bind, when sandwiched between two gold electrodes is not well understood. The question remains, do the thiols loose hydrogen and bind as thiolate or remain as thiol. Below, one will find the interactive structure for the pulling of a 1,4-benzenedithiol junction. Note the dissociated hydrogen on the electrode.

Interactive Structures

Color Legend:

  • yellow = gold
  • light yellow = sulfur
  • gray = carbon
  • white = hydrogen


posted: May, 2022.
updated: May, 2022.