Influence of Environmental Fluctuations on Quantum Interference in Naphthalene and Azulene

Abstract

Both naphthalene and azulene have the same number of carbon and hydrogen atoms, but the former is an alternant hydrocarbon and the latter is a nonalternant hydrocarbon. This leads to a large difference in their electronic and transport properties. Herein, quantum transport is investigated through these two molecules and it is shown how quantum interference (QI) affects their electrical conductance. It is demonstrated that the orbital rule to predict QI breaks down in both naphthalene and azulene. The influence of environmental fluctuations on their QI and electrical conductance is also investigated. The results show that QI in azulene is more sensitive to environmental fluctuations than in naphthalene. In particular, destructive QI can be changed to constructive QI in azulene by small environmental fluctuations.

Regularly Tuning Quantum Interference in Single‐Molecule Junctions through Systematic Substitution of Side Groups with Varied Electron Effects†

“…[ 12‐14 ] Despite extensive efforts, comprehending the nature of molecular charge transport between metal electrodes remains challenging in the field of single‐ molecule electronics. Quantum interference (QI) [ 15‐24 ] largely governs the single‐molecule charge transport, and therefore, investigating QI in single molecules provides valuable insights into the underlying mechanisms of charge transport at the molecular level. [ 25 ]…”