Charge-transfer optical absorption mechanism of DNA:Ag-nanocluster complexes

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dc.creatorRaphael Longuinhos Monteiro Lobato
dc.creatorAline Duarte Lúcio
dc.creatorHelio Chacham
dc.creatorSimone Silva Alexandre
dc.date.accessioned2024-02-16T19:22:25Z
dc.date.accessioned2025-09-08T23:36:42Z
dc.date.available2024-02-16T19:22:25Z
dc.date.issued2016
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1103/PhysRevE.93.052413
dc.identifier.issn2470-0053
dc.identifier.urihttps://hdl.handle.net/1843/64090
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofPhysical Review E
dc.rightsAcesso Restrito
dc.subjectAdsorção
dc.subjectDNA
dc.subject.otherAdsorption
dc.subject.otherDNA
dc.titleCharge-transfer optical absorption mechanism of DNA:Ag-nanocluster complexes
dc.typeArtigo de periódico
local.citation.epage052413-9
local.citation.issue5
local.citation.spage052413-1
local.citation.volume93
local.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.
local.identifier.orcidhttps://orcid.org/0000-0003-1615-4672
local.identifier.orcidhttps://orcid.org/0000-0001-5041-9094
local.identifier.orcidhttps://orcid.org/0000-0002-1036-3265
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://journals.aps.org/pre/abstract/10.1103/PhysRevE.93.052413

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