Challenges in the atomistic modeling of nanoscale junctions: lasers, forces, statistics and beyond
Professor Ignacio Franco (University of Rochester, Department of Chemistry and Physics)
Host: Professor David Beratan This talk is cosponsored by the Duke University Energy Initiative as part of its Energy Research Seminar Series.
Friday, March 2, 2018 - 11:40am to 1:10pm
Location: French Family Science Center 2237
Rosenthal, Janet

Link for Professor Franco

Abstract:  In this talk, I will summarize a series of theoretical and computational efforts by my group that aim at bringing theory closer to experiment in molecular electronics. I will describe our progress simulating experiments that induce femtosecond currents along nanoscale junctions by applying strong few cycle laser pulses. I will discuss efforts developing force fields and methods that now enable us to model STM experiments that measure the conductance of single-molecules as it is mechanically elongated. I will also describe our progress modeling break-junction experiments in which reliability has come from statistically sampling thousands of repeat measurements. Time permitting, I will summarize what we have learned about the possibility of using molecular junctions as a platform to develop highly discriminating single-molecule multidimensional spectroscopies.