Electronic Spectra of C60Films Using Screened Range Separated Hybrid Functionals

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dc.authorscopusid59022192900en_US
dc.authorwosid-en_US
dc.contributor.authorChakravarty, Chandrima
dc.contributor.authorAksu, Hüseyin
dc.contributor.authorMaiti, Buddhadev
dc.contributor.authorDunietz, Barry D.
dc.date.accessioned2025-02-05T12:17:52Z
dc.date.available2025-02-05T12:17:52Z
dc.date.issued2021en_US
dc.departmentFakülteler, Fen Fakültesi, Fizik Bölümüen_US
dc.description.abstractWe study computationally the electronic spectra of C60thin films using the recently developed density functional theory (DFT) framework combining a screened range separated hybrid (SRSH) functional with a polarizable continuum model (PCM). The SRSH-PCM approach achieves excellent correspondence between the frontier orbital’s energy levels and the ionization potential and electron affinity of the molecular systemat the condensed phaseand consequently leads to high quality electronic excitation energies when used in time-dependent DFT calculations. Our calculated excited states reproduce the experimentally main reported spectral peaks at the 3.6-4.6 eV energy range and when addressing excitonic effects also reproduce the red-shifted spectral feature. Notably, we analyze the low-lying peak at 2.7 eV and associate it to an excitonic state.en_US
dc.identifier.citationChakravarty, C., Aksu, H., Maiti, B., & Dunietz, B. D. (2021). Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry A, 125(35), 7625–7632. https://doi.org/10.1021/acs.jpca.1c04908en_US
dc.identifier.doi10.1021/acs.jpca.1c04908en_US
dc.identifier.endpage7632en_US
dc.identifier.issn1089-5639 / 1520-5215
dc.identifier.issue35en_US
dc.identifier.pmidPMID: 34448570en_US
dc.identifier.scopus2-s2.0-85114487319en_US
dc.identifier.startpage7625en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.1c04908
dc.identifier.urihttps://hdl.handle.net/20.500.12428/29548
dc.identifier.volume125en_US
dc.identifier.wosWOS:000696174600004en_US
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorAksu, Hüseyin
dc.institutionauthorid0000-0001-9463-3236
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBinding energyen_US
dc.subjectChemical calculationsen_US
dc.subjectEnergy Oligomersen_US
dc.subjectThin filmsen_US
dc.titleElectronic Spectra of C60Films Using Screened Range Separated Hybrid Functionalsen_US
dc.typearticleen_US

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