Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

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dc.contributor.authorLi, Xiaojun
dc.contributor.authorClaes, Pieterjan
dc.contributor.authorHärtelt, Marko
dc.contributor.authorLievens, Peter
dc.contributor.authorJanssens, Ewald
dc.contributor.authorFielicke, André
dc.date.accessioned2017-10-24T06:17:18Z
dc.date.available2017-10-24T06:17:18Z
dc.date.issued2016
dc.description.abstractIn this work, the structures of cationic SinNb+ (n = 4-12) clusters are determined using the combination of infrared multiple photon dissociation (IR-MPD) and density functional theory (DFT) calculations. The experimental IR-MPD spectra of the argon complexes of SinNb+ are assigned by comparison to the calculated IR spectra of low-energy structures of SinNb+ that are identified using the stochastic 'random kick' algorithm in conjunction with the BP86 GGA functional. It is found that the Nb dopant tends to bind in an apex position of the Si-n framework for n = 4-9 and in surface positions with high coordination numbers for n = 10-12. For the larger doped clusters, it is suggested that multiple isomers coexist and contribute to the experimental spectra. The structural evolution of SinNb+ clusters is similar to V-doped silicon clusters (J. Am. Chem. Soc., 2010, 132, 15589-15602), except for the largest size investigated (n = 12), since V takes an endohedral position in Si12V+. The interaction with a Nb atom, with its partially unfilled 4d orbitals leads to a significant stability enhancement of the Si-n framework as reflected, e.g. by high binding energies and large HOMO-LUMO gaps.en
dc.description.sponsorshipEC/FP7/226716/EU/European Light Sources Activities - Synchrotrons and Free Electron Lasers/ELISAen
dc.description.sponsorshipDFG, FOR 1282, Controlling the electronic structure of semiconductor nanoparticles by doping and hybrid formationen
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.pmid26853772
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/6882
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-6221
dc.language.isoen
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleStructural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theoryen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c5cp07298k
dcterms.bibliographicCitation.issue8
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend6300
dcterms.bibliographicCitation.pagestart6291
dcterms.bibliographicCitation.volume18
tub.accessrights.dnbfree
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Optik und Atomare Physik::FG Lasermolekülspektroskopie und Umweltphysikde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.groupFG Lasermolekülspektroskopie und Umweltphysikde
tub.affiliation.instituteInst. Optik und Atomare Physikde
tub.publisher.universityorinstitutionTechnische Universität Berlin

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