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- W4386928229 abstract "A computational methodology is presented for investigating the effect of molecular vibrations on the electron transport through Single-Molecule Junctions (SMJ) using many-electron ab initio quantum chemical calculations. Within this approach the electron-attached states, modeling the system formed upon the arrival of an excess electron from the bulk, were computed at the SOS-ADC(2) level along the individual normal modes of the encapsulated molecules. The inspection of the changes in the partial charge distribution of the many-electron states allows the quantification of the electron transport and the estimation of transmission probabilities. This analysis improves the understanding of the relationship between internal motions and electron transport. Two SMJ model systems are studied for validation purposes, constructed from a conductor (BDA, benzene-1,4-diamine) and an insulator molecule (DABCO, 1,4-diazabicyclo[2.2.2]octane). The trends of the resulting transmission probabilities are in agreement with the experimental results, demonstrating the capability of the approach to distinguish between conductor and insulator type systems, thereby offering a straightforward and cost-effective tool for such classifications via quantum chemical calculations." @default.
- W4386928229 created "2023-09-22" @default.
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- W4386928229 date "2023-09-21" @default.
- W4386928229 modified "2023-10-16" @default.
- W4386928229 title "An ab initio quantum chemical approach for probing the impact of molecular vibrations on electron transport in single-molecule junctions" @default.
- W4386928229 doi "https://doi.org/10.26434/chemrxiv-2023-vw34f" @default.
- W4386928229 hasPublicationYear "2023" @default.
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