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Use este identificador para citar o ir al link de este elemento: http://hdl.handle.net/1843/64090
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Campo DCValorIdioma
dc.creatorRaphael Longuinhos Monteiro Lobatopt_BR
dc.creatorAline Duarte Lúciopt_BR
dc.creatorHelio Chachampt_BR
dc.creatorSimone Silva Alexandrept_BR
dc.date.accessioned2024-02-16T19:22:25Z-
dc.date.available2024-02-16T19:22:25Z-
dc.date.issued2016-
dc.citation.volume93pt_BR
dc.citation.issue5pt_BR
dc.citation.spage052413-1pt_BR
dc.citation.epage052413-9pt_BR
dc.identifier.doihttps://doi.org/10.1103/PhysRevE.93.052413pt_BR
dc.identifier.issn2470-0053pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64090-
dc.description.resumoOptical properties of DNA:Ag-nanoclusters complexes have been successfully applied experimentally in Chemistry, Physics, and Biology. Nevertheless, the mechanisms behind their optical activity remain unresolved. In this work, we present a time-dependent density functional study of optical absorption in DNA:Ag 4 . In all 23 different complexes investigated, we obtain new absorption peaks in the visible region that are not found in either the isolated Ag 4 or isolated DNA base pairs. Absorption from red to green are predominantly of charge-transfer character, from the Ag 4 to the DNA fragment, while absorption in the blue-violet range are mostly associated to electronic transitions of a mixed character, involving either DNA-Ag 4 hybrid orbitals or intracluster orbitals. We also investigate the role of exchange-correlation functionals in the calculated optical spectra. Significant differences are observed between the calculations using the PBE functional (without exact exchange) and the CAM-B3LYP functional (which partly includes exact exchange). Specifically, we observe a tendency of charge-transfer excitations to involve purines bases, and the PBE spectra error is more pronounced in the complexes where the Ag cluster is bound to the purines. Finally, our results also highlight the importance of adding both the complementary base pair and the sugar-phosphate backbone in order to properly characterize the absorption spectrum of DNA:Ag complexes.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)pt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofPhysical Review E-
dc.rightsAcesso Restritopt_BR
dc.subjectAdsorptionpt_BR
dc.subjectDNApt_BR
dc.subject.otherAdsorçãopt_BR
dc.subject.otherDNApt_BR
dc.titleCharge-transfer optical absorption mechanism of DNA:Ag-nanocluster complexespt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://journals.aps.org/pre/abstract/10.1103/PhysRevE.93.052413pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-1615-4672pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5041-9094pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-1036-3265pt_BR
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