Mechanically activated molecular switch through single-molecule pulling

Ignacio Franco*, Christopher B. George, Gemma C. Solomon, George C. Schatz, Mark A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

65 Scopus citations


We investigate a prototypical single-molecule switch marrying force spectroscopy and molecular electronics far from the thermodynamic limit. We use molecular dynamics to simulate a conducting atomic force microscope mechanically manipulating a molecule bound to a surface between a folded state and an unfolded state while monitoring the conductance. Both the complexity and the unique phenomenology of single-molecule experiments are evident in this system. As the molecule unfolds/refolds, the average conductance reversibly changes over 3 orders of magnitude; however, throughout the simulation the transmission fluctuates considerably, illustrating the need for statistical sampling in these systems. We predict that emergent single-molecule signatures will still be evident with conductance blinking, correlated with force blinking, being observable in a region of dynamic bistability. Finally, we illustrate some of the structure-function relationships in this system, mapping the dominant interactions in the molecule for mediating charge transport throughout the pulling simulation.

Original languageEnglish (US)
Pages (from-to)2242-2249
Number of pages8
JournalJournal of the American Chemical Society
Issue number7
StatePublished - Feb 23 2011

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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