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dc.contributor.authorFonari, A.
dc.contributor.authorCorbin, N. S.
dc.contributor.authorVermeulen, D.
dc.contributor.authorGoetz, K. P.
dc.contributor.authorJurchescu, O. D.
dc.contributor.authorMcNeil, L. E.
dc.contributor.authorBredas, Jean-Luc
dc.contributor.authorCoropceanu, V.
dc.date.accessioned2015-12-21T08:30:08Z
dc.date.available2015-12-21T08:30:08Z
dc.date.issued2015-12-12
dc.identifier.citationVibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study 2015, 143 (22):224503 The Journal of Chemical Physics
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.doi10.1063/1.4936965
dc.identifier.urihttp://hdl.handle.net/10754/584256
dc.description.abstractWe establish a reliable quantum-mechanical approach to evaluate the vibrational properties of donor-acceptor molecular crystals. The anthracene-PMDA (PMDA = pyromellitic dianhydride) crystal, where anthracene acts as the electron donor and PMDA as the electron acceptor, is taken as a representative system for which experimental non-resonance Raman spectra are also reported. We first investigate the impact that the amount of nonlocal Hartree-Fock exchange (HFE) included in a hybrid density functional has on the geometry, normal vibrational modes, electronic coupling, and electron-vibrational (phonon) couplings. The comparison between experimental and theoreticalRaman spectra indicates that the results based on the αPBE functional with 25%-35% HFE are in better agreement with the experimental results compared to those obtained with the pure PBE functional. Then, taking αPBE with 25% HFE, we assign the vibrational modes and examine their contributions to the relaxation energy related to the nonlocal electron-vibration interactions. The results show that the largest contribution (about 90%) is due to electron interactions with low-frequency vibrational modes. The relaxation energy in anthracene-PMDA is found to be about five times smaller than the electronic coupling.
dc.language.isoen
dc.publisherAIP Publishing
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jcp/143/22/10.1063/1.4936965
dc.rightsArchived with thanks to The Journal of Chemical Physics
dc.titleVibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Chemical Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
dc.contributor.institutionDepartment of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-3255, USA
dc.contributor.institutionDepartment of Physics, Wake Forest University, Winston-Salem, North Carolina 27109-7507, USA
dc.contributor.institutionDepartment of Physics, Wake Forest University, Winston-Salem, North Carolina 27109-7507, USA
dc.contributor.institutionDepartment of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599-3255, USA
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personBredas, Jean-Luc
refterms.dateFOA2018-06-13T12:28:47Z
dc.date.published-online2015-12-12
dc.date.published-print2015-12-14


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