Mechanically activated molecular switch through single-molecule pulling

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

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

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
Pages (from-to)2242-2249
Number of pages8
JournalJournal of the American Chemical Society
Volume133
Issue number7
DOIs
Publication statusPublished - Feb 23 2011

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Blinking
Switches
Molecules
Molecular Dynamics Simulation
Thermodynamics
Spectrum Analysis
Molecular electronics
Molecular dynamics
Charge transfer
Microscopes
Spectroscopy
Sampling
Monitoring

ASJC Scopus subject areas

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

Cite this

Mechanically activated molecular switch through single-molecule pulling. / Franco, Ignacio; George, Christopher B.; Solomon, Gemma C.; Schatz, George C; Ratner, Mark A.

In: Journal of the American Chemical Society, Vol. 133, No. 7, 23.02.2011, p. 2242-2249.

Research output: Contribution to journalArticle

Franco, Ignacio ; George, Christopher B. ; Solomon, Gemma C. ; Schatz, George C ; Ratner, Mark A. / Mechanically activated molecular switch through single-molecule pulling. In: Journal of the American Chemical Society. 2011 ; Vol. 133, No. 7. pp. 2242-2249.
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