Bing-Qian Xu

Correlating Force–Conductance–Structure in Au–1,8-Octanedithiol–Au Molecular Electronics

Because atomic-scale junction configurations cannot be directly resolved during break-junction measurements, simulations are needed to connect experimental force and conductance signatures with plausible interfacial structures. Here, we use configurational-bias Monte Carlo, driven molecular dynamics, and DFT+NEGF tra...