I will summarize our efforts to atomistically model and understand experiments that simultaneously measure the electric and mechanical properties of single molecules in the context of molecular junctions. Specifically, I will introduce a non-reactive force field for metal-molecule interactions that enables the simulation of STM and AFM experiments in molecular junctions on experimentally relevant time and length scales. The force field is employed to model STM experiments that measure the conductance and force of a single polyfluorene and defected graphene nanoribbon on Au(111) as a continuous function of its length. The simulations qualitatively capture the gross and fine features of the observed force and conductance during junction elongation and lead to an atomistically detailed understanding of the experiments.

Frontiers in the atomistic modeling of single-molecule force-conductance spectroscopies

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.