Force-conductance spectroscopy of a single-molecule reaction.

ABSTRACT: We demonstrate how simultaneous measurements of conductance and force can be used to monitor the step-by-step progress of a mechanically-activated cis-to-trans isomerization single-molecule reaction, including events that cannot be distinguished using force or conductance alone. To do so, we simulated the force-conductance profile of cyclopropane oligomers connected to graphene nanoribbon electrodes that undergo a cis-to-trans isomerization during mechanical elongation. This was done using a combination of classical molecular dynamics simulation of the pulling using a reactive force field, and Landauer transport computations of the conductance with nonequilibrium Green's function methods. The isomerization events can be distinguished in both force and conductanc

SUBMITTER: Mejia L 

PROVIDER: S-EPMC6429593 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature