Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects

Physical Chemistry Chemical Physics : PCCP
Natalie GorczakFerdinand C Grozema

Abstract

Quantum interference is a well-known phenomenon that dictates charge transport properties of single molecule junctions. However, reports on quantum interference in donor-bridge-acceptor molecules are scarce. This might be due to the difficulties in meeting the conditions for the presence of quantum interference in a donor-bridge-acceptor system. The electronic coupling between the donor, bridge, and acceptor moieties must be weak in order to ensure localised initial and final states for charge transfer. Yet, it must be strong enough to allow all bridge orbitals to mediate charge transfer. We present the computational route to the design of a donor-bridge-acceptor molecule that features the right balance between these contradicting requirements and exhibits pronounced interference effects.

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Citations

Mar 31, 2017·Nature·Gregory D ScholesXiaoyang Zhu
Mar 9, 2019·Proceedings of the National Academy of Sciences of the United States of America·Karen MichaeliRon Naaman
Jul 10, 2019·The Journal of Physical Chemistry. B·Junjie Liu, Dvira Segal

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