{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T00:10:46Z","timestamp":1772496646874,"version":"3.50.1"},"reference-count":86,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2024,9,6]],"date-time":"2024-09-06T00:00:00Z","timestamp":1725580800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004663","name":"National Science and Technology Council","doi-asserted-by":"publisher","award":["NSTC113-2112-M-002-032"],"award-info":[{"award-number":["NSTC113-2112-M-002-032"]}],"id":[{"id":"10.13039\/501100004663","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004663","name":"National Science and Technology Council","doi-asserted-by":"publisher","award":["MOST110-2112-M-002-045-MY3"],"award-info":[{"award-number":["MOST110-2112-M-002-045-MY3"]}],"id":[{"id":"10.13039\/501100004663","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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\u2013Sham density functional theory with the traditional semilocal and hybrid exchange\u2013correlation 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\u201310), 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 in the acene length and\/or the electric field strength.<\/jats:p>","DOI":"10.3390\/molecules29174245","type":"journal-article","created":{"date-parts":[[2024,9,6]],"date-time":"2024-09-06T11:53:11Z","timestamp":1725623591000},"page":"4245","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study"],"prefix":"10.3390","volume":"29","author":[{"given":"Chi-Yu","family":"Chen","sequence":"first","affiliation":[{"name":"Department of Physics, National Taiwan University, Taipei 10617, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3994-2279","authenticated-orcid":false,"given":"Jeng-Da","family":"Chai","sequence":"additional","affiliation":[{"name":"Department of Physics, National Taiwan University, Taipei 10617, Taiwan"},{"name":"Center for Theoretical Physics and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan"},{"name":"Physics Division, National Center for Theoretical Sciences, Taipei 10617, Taiwan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,9,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric field effect in atomically thin carbon films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1038\/nature04233","article-title":"Two-dimensional gas of massless Dirac fermions in graphene","volume":"438","author":"Novoselov","year":"2005","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1038\/nature04235","article-title":"Experimental observation of the quantum Hall effect and Berry\u2019s phase in graphene","volume":"438","author":"Zhang","year":"2005","journal-title":"Nature"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1038\/nmat1849","article-title":"The rise of graphene","volume":"6","author":"Geim","year":"2007","journal-title":"Nat. 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