Version 1
: Received: 18 August 2024 / Approved: 19 August 2024 / Online: 19 August 2024 (12:24:25 CEST)
How to cite:
Chen, C.-Y.; Chai, J.-D. Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A TAO-DFT Study. Preprints2024, 2024081345. https://doi.org/10.20944/preprints202408.1345.v1
Chen, C.-Y.; Chai, J.-D. Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A TAO-DFT Study. Preprints 2024, 2024081345. https://doi.org/10.20944/preprints202408.1345.v1
Chen, C.-Y.; Chai, J.-D. Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A TAO-DFT Study. Preprints2024, 2024081345. https://doi.org/10.20944/preprints202408.1345.v1
APA Style
Chen, C. Y., & Chai, J. D. (2024). Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A TAO-DFT Study. Preprints. https://doi.org/10.20944/preprints202408.1345.v1
Chicago/Turabian Style
Chen, C. and Jeng-Da Chai. 2024 "Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A TAO-DFT Study" Preprints. https://doi.org/10.20944/preprints202408.1345.v1
Abstract
Recently, oriented external electric fields (OEEFs) have earned much attention due to the possibility of tuning the properties of electronic systems. From a theoretical perspective, one can resort to electronic structure calculations to understand how the direction and strength of OEEFs affect the properties of electronic systems. However, for multi-reference (MR) systems, calculations employing the popular Kohn-Sham density functional theory with the traditional semilocal and hybrid exchange-correlation energy functionals can yield erroneous results. Owing to its decent compromise between accuracy and efficiency for MR systems at the nanoscale (i.e., MR nanosystems), in this study, thermally-assisted-occupation density functional theory (TAO-DFT) is adopted to explore the electronic properties of n-acenes (n = 2--10), containing n linearly fused benzene rings, in OEEFs, where the OEEFs of various electric field strengths are applied along the long axes of n-acenes. According to our TAO-DFT calculations, the ground states of n-acenes in OEEFs are singlets for all the cases examined. The effect of OEEFs is shown to be significant on the vertical ionization potentials and vertical electron affinities of ground-state n-acenes with odd-number fused benzene rings. Moreover, the MR character of ground-state n-acenes in OEEFs increases with the increase of the acene length and/or the electric field strength.
Keywords
TAO-DFT; OEEFs; electronic properties; acenes; multi-reference character
Subject
Physical Sciences, Chemical Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
