Presentation Information
[9a-N307-5]Impact of Molecule–Electrode Interaction on Quantum Interference Effect in Molecular Junctions
〇Shintaro Fujii1, Aoshi Yamane1, Haruki Goto1, Tomoaki Nishino1 (1.Science Tokyo)
Keywords:
molecular junction,quantum interference,break junction
Quantum interference (QI) in single-molecule junctions enables drastic modulation of charge transport and offers potential for molecular device engineering. We systematically investigated how molecule–electrode interaction affects QI by comparing naphthalene derivatives with different anchor groups (thiol and nitrile). While destructive QI was clearly observed in thiol-terminated 2,7-substituted naphthalene (2,7-NDT), the same substitution pattern in nitrile-terminated molecules (2,7-NDCN) showed no QI features. Flicker noise analysis and DFT-NEGF simulations revealed that strong through-space coupling between the electrode and the molecular backbone in NDCN suppresses DQI, highlighting the importance of junction structure in manifesting QI. These findings underscore that decoupling of the π-framework from electrodes is essential to preserve QI, offering valuable insights for future molecular device design.