Theoretical study on the vibrational structures in the conductance spectra of a weakly coupled polycyclic aromatic hydrocarbon molecule

Yinghui Wang,Wenjing Zhao,Ziwei Ma,Li Li, Liang Ma,Guangjun Tian

Chemical Physics Letters（2023）

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Abstract

•Vibrational fine structures in the conductance spectra of a polycyclic aromatic hydrocarbon molecule were calculated.•Good agreement between calculated spectra and experimental results enabled detailed assignment to the vibrational structures.•Difference to the vibrational progression of different orbitals was explained by changes to electron-vibration couplings.

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Key words

First-principles calculation,Molecular conductance,Franck-Condon factors,Vibrational fine structure

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