Conductivity of carbon-based molecular junctions from ab-initio methods

Quantum description of transport phenomena: Recent progress

“…• Molecular systems. In a mini review [7], all carbonbased molecular junctions were discussed including mechanically controlled conductance switches, negative differential resistances and electronic rectifiers. A research article [8] addresses a longstanding issue for molecular transport junction, namely whether the H atom is dissociative from the SH group in an Au-Benzenedithiol-Au structure.…”