Understanding Quantum Interference in Molecular Devices Based on Molecular Conductance Orbitals

Understanding Quantum Interference in Molecular Devices Based on Molecular Conductance Orbitals

Electron propagation through a molecular device is determined by its quantum electronic structure. We employ molecular conductance orbitals (MCOs) to predict and interpret quantum interference (QI), which contain more information about the electrodes compared with molecular orbitals (MOs) of an isol...

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Veröffentlicht in:Journal of physical chemistry. C 2022-10, Vol.126 (40), p.17424-17433
Hauptverfasser: Pan, Haoyang, Wang, Yudi, Li, Jie, Li, Shi, Hou, Shimin
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C: Physical Properties of Materials and Interfaces
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container_issue 40
container_start_page 17424
container_title Journal of physical chemistry. C
container_volume 126
creator Pan, Haoyang
Wang, Yudi
Li, Jie
Li, Shi
Hou, Shimin
description Electron propagation through a molecular device is determined by its quantum electronic structure. We employ molecular conductance orbitals (MCOs) to predict and interpret quantum interference (QI), which contain more information about the electrodes compared with molecular orbitals (MOs) of an isolated molecule. The phases, amplitudes, and alignment of MCOs determine whether they interfere constructively or destructively, which can be seen directly from projection transmissions and QI maps. We apply this intuitive method to butadiene, benzene, and cyclopentadienyl (Cp) anion so that we can elucidate the mechanism of QI among the whole energy range beyond the Fermi level and demonstrate the unique characteristics of MCOs.
doi_str_mv 10.1021/acs.jpcc.2c05572
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