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 language | English |
|---|---|
| Pages (from-to) | 2242-2249 |
| Number of pages | 8 |
| Journal | Journal of the American Chemical Society |
| Volume | 133 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Feb 23 2011 |
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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 journal › Article
}
TY - JOUR
T1 - Mechanically activated molecular switch through single-molecule pulling
AU - Franco, Ignacio
AU - George, Christopher B.
AU - Solomon, Gemma C.
AU - Schatz, George C
AU - Ratner, Mark A
PY - 2011/2/23
Y1 - 2011/2/23
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=79951818692&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79951818692&partnerID=8YFLogxK
U2 - 10.1021/ja1095396
DO - 10.1021/ja1095396
M3 - Article
C2 - 21284402
AN - SCOPUS:79951818692
VL - 133
SP - 2242
EP - 2249
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 7
ER -