Modeling of Solvent Effects in the Electrical Response of π‑Stacked Molecular Junctions
Author(s):
Tahereh Ghane, Andrii Kleshchonok, Rafael Gutierrez, and Gianaurelio Cuniberti
Journal:
The Journal of Physical Chemistry C
Year:
2015
Volume:
119
Pages
20201−20209
DOI:
10.1021/acs.jpcc.5b06867
Abstract:
We present theoretical modeling of the influence of THF solvents on the mechanical stability and the electrical response of two different π-stacked molecular junctions based on cysteamine conjugates of naphthalic anhydride and of pyrene. Combining molecular dynamics simulations and quantum transport calculations, we show that for junctions with a weaker π−π stackingas measured by the stacking energydynamical breaking of the stacking induced by the solvent can take place. However, contrary to what may be expected, the conductance of the system is not suppressed due to the emergence of an additional transport channel which bypasses the broken π overlap of the perylene cores. However, an additional gating-like effect in such a situation does reduce the low bias current when comparing with situations, where π-stacking is preserved