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Optical response of silver clusters and their hollow shells from linear-response TDDFT

hal.structure.identifierDonostia International Physics Center [DIPC]
hal.structure.identifierCentro de Fisica de Materiales [CFM]
dc.contributor.authorKOVAL, Peter
hal.structure.identifierDonostia International Physics Center [DIPC]
hal.structure.identifierCentro de Fisica de Materiales [CFM]
dc.contributor.authorMARCHESIN, Federico
hal.structure.identifierLaboratoire Ondes et Matière d'Aquitaine [LOMA]
dc.contributor.authorFOERSTER, Dietrich
hal.structure.identifierCentro de Fisica de Materiales [CFM]
hal.structure.identifierDonostia International Physics Center [DIPC]
dc.contributor.authorSÁNCHEZ-PORTAL, Daniel
dc.date.created2015-12-07
dc.date.issued2016-06-05
dc.identifier.issn0953-8984
dc.description.abstractEnWe present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the sharp plasmonic resonance at 3-4 eV (originated mainly from $sp$-electrons), and the less studied broader feature appearing in the 6-7 eV range (interband transitions). An analysis of the effect of structural relaxations, as well as the choice of exchange correlation functional (local density versus generalized gradient approximations) both in the ground state and optical response calculations is also presented. We have further analysed the role of the different atom layers (surface versus inner layers) and the different orbital symmetries on the absorption cross-section for energies up to 8 eV. We have also studied the dependence on the number of atom layers in hollow structures. Shells formed by a single layer of atoms show a pronounced red shift of the main plasmon resonances that, however, rapidly converge to those of the compact structures as the number of layers is increased. The methods used to obtain these results are also carefully discussed. Our methodology is based on the use of localized basis (atomic orbitals, and atom-centered- and dominant- product functions), which bring several computational advantages related to their relatively small size and the sparsity of the resulting matrices. Furthermore, the use of basis sets of atomic orbitals also brings the possibility to extend some of the standard population analysis tools (e.g., Mulliken population analysis) to the realm of optical excitations. Some examples of these analyses are described in the present work.
dc.description.sponsorshipPrédiction par calcul numérique intensif du potentiel à circuit ouvert au sein de cellules photovoltaïques organiques.
dc.language.isoen
dc.publisherIOP Publishing
dc.rights.urihttp://creativecommons.org/licenses/by-sa/
dc.subject.enTDDFT
dc.subject.enatomic orbitals
dc.subject.enproduct basis
dc.subject.ensilver clusters
dc.subject.ensilver shells
dc.subject.enGGA kernel
dc.subject.enresponse function
dc.title.enOptical response of silver clusters and their hollow shells from linear-response TDDFT
dc.typeArticle de revue
dc.identifier.doi10.1088/0953-8984/28/21/214001
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.identifier.arxiv1512.02104
bordeaux.journalJournal of Physics: Condensed Matter
bordeaux.page214001 (1-21)
bordeaux.volume28
bordeaux.issue21
bordeaux.peerReviewedoui
hal.identifierhal-01342926
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01342926v1
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