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dc.contributor.authorAlkan, Fahri
dc.contributor.authorAikens, Christine M.
dc.date.accessioned2021-03-11T07:40:51Z
dc.date.available2021-03-11T07:40:51Z
dc.date.issued2019en_US
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.otherPubMed ID: 31602447
dc.identifier.urihttps://doi.org/10.1039/c9cp03890f
dc.identifier.urihttps://hdl.handle.net/20.500.12573/579
dc.description.abstractWe perform a theoretical investigation of the electronic structure and optical properties of atomic nanowire and nanorod dimers using DFT and TDDFT. In both systems at separation distances larger than 0.75 nm, optical spectra show a single feature that resembles the bonding dipole plasmon (BDP) mode. A configuration interaction (CI) analysis shows that the BDP mode arises from constructive coupling of transitions, whereas the destructive coupling does not produce significant oscillator strength for such separation distances. At shorter separation distances, both constructive and destructive coupling produce oscillator strength due to wave-function overlap, which results in multiple features in the calculated spectra. Our analysis shows that a charge-transfer plasmon (CTP) mode arises from destructive coupling of transitions, whereas the BDP results from constructive coupling of the same transitions at shorter separation distances. Furthermore, the coupling elements between these transitions are shown to depend heavily on the amount of exact Hartree-Fock exchange (HFX) in the functional, which affects the splitting of CTP and BDP modes. With 50% HFX or more, the CTP and BDP modes mainly merge into a single feature in the spectra. These findings suggest that the effects of exact exchange must be assessed during the prediction of CTP modes in plasmonic systems.en_US
dc.language.isoengen_US
dc.publisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDen_US
dc.relation.isversionof10.1039/c9cp03890fen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectGOLD NANOPARTICLES;en_US
dc.subjectTRANSFER EXCITED-STATESen_US
dc.subjectOPTICAL-ABSORPTION SPECTRAen_US
dc.subjectDENSITY-FUNCTIONAL THEORYen_US
dc.titleUnderstanding plasmon coupling in nanoparticle dimers using molecular orbitals and configuration interactionen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.authorID0000-0002-0854-7997en_US
dc.identifier.volumeVolume: 21en_US
dc.identifier.issue41en_US
dc.identifier.startpage23065en_US
dc.identifier.endpage23075en_US
dc.relation.journalPHYSICAL CHEMISTRY CHEMICAL PHYSICSen_US
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


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