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dc.contributor.authorBotti, Silvana-
dc.contributor.authorCastro, Alberto-
dc.contributor.authorLathiotakis, N. N.-
dc.contributor.authorAndrade, Xavier-
dc.contributor.authorMarques, Miguel A. L.-
dc.date.accessioned2014-04-28T10:44:23Z-
dc.date.available2014-04-28T10:44:23Z-
dc.date.issued2009-
dc.identifier.citationPhysical Chemistry Chemical Physics 11(22): 4523-4527 (2009)es_ES
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10261/95942-
dc.description.abstractWe report linear response properties of the recently proposed boron fullerenes [N. Gonzalez Szwacki et al., Phys. Rev. Lett., 2007, 98, 166804]: magnetic susceptibilities, static dipole polarizabilities and dynamical polarizabilities (i.e. optical and near ultraviolet absorption spectra), calculated from first principles within the (time-dependent) density-functional theory framework. We find that all clusters except B80 are diamagnetic. The strong cancellation between diamagnetic and paramagnetic currents in B80 leads to a very small value for its susceptibility that turns out to be slightly paramagnetic. Static polarizabilities increase linearly with the number of B atoms. Furthermore, the absorption spectrum of B80 is very different from the one of its carbon counterpart C60, exhibiting a low absorption threshold of about 1.5 eV and many peaks in the visible and near ultraviolet. This can be understood by the analysis of the wavefunctions involved in the low energy transitions.es_ES
dc.description.sponsorshipThe authors were partially supported by the EC Network of Excellence NANOQUANTA (NMP4-CT-2004-500198). S. Botti acknowledges financial support from French ANR (JC05_46741 and NT05-3_43900). A. Castro acknowledges financial support from the Deutsche Forschungsgemeinschaft within the SFB 658. X. Andrade acknowledges partial support from the EU Programme Marie Curie Host Fellowship (HPMT-CT-2001-00368) and EU e-I3 (INFRA-211956). M. A. L. Marques acknowledges partial support from the Portuguese FCT through the project PTDC/FIS/73578/2006 and from the French ANR (ANR-08-CEXC8-008-01).es_ES
dc.language.isoenges_ES
dc.publisherRoyal Society of Chemistry (UK)es_ES
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/211956es_ES
dc.rightsclosedAccesses_ES
dc.titleOptical and magnetic properties of boron fullereneses_ES
dc.typeartículoes_ES
dc.identifier.doi10.1039/B902278C-
dc.description.peerreviewedPeer reviewedes_ES
dc.relation.publisherversionhttp://dx.doi.org/10.1039/B902278Ces_ES
dc.identifier.e-issn1463-9084-
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