Vibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O)

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dc.contributor.authorNguyen Xuan Truong
dc.contributor.authorSavoca, Marco
dc.contributor.authorHarding, Dan J.
dc.contributor.authorFielicke, Andre
dc.contributor.authorDopfer, Otto
dc.date.accessioned2016-06-21T08:29:17Z
dc.date.available2016-06-21T08:29:17Z
dc.date.issued2014
dc.descriptionDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.de
dc.descriptionThis publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.en
dc.description.abstractNeutral silicon clusters doped with first row elements (Si6X) have been generated (X = B, C, N, O) and characterized by infrared–ultraviolet (IR–UV) two-photon resonance-enhanced ionization spectroscopy (X = C, O) and quantum chemical calculations (X = Be, B, C, N, O, Si). In the near threshold UV photoionization, the ion signal of specific cluster sizes can be significantly enhanced by resonant excitation with tunable IR light prior to UV irradiation, allowing for the measurement of the IR spectra of Si7, Si6C, and Si6O clusters. Structural assignments are achieved with the help of a global optimization procedure using density functional theory (DFT). The most stable calculated structures show the best agreement between predicted and measured spectra. The dopant atoms in the Si6X clusters have a negative net charge and the Si atoms act as electron donors within the clusters. Moreover, the overall structures of the Si6X clusters depend strongly on the nature of the dopant atom, i.e., its size and valency. While in some of the Si6X clusters one Si atom in Si7 is simply substituted by the dopant atom (X = Be, B, C), other cases exhibit a completely different geometry (X = N, O). As a general trend, doping of the Si7 cluster with first-row dopants is predicted to shift the optically allowed electronic transitions into the visible or even near-IR spectral range due to symmetry reduction or the radical character of the doped cluster.en
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.pmid25223425
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/5562
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-5191
dc.language.isoen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleVibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O)en
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c4cp03414g
dcterms.bibliographicCitation.issue40
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend22372
dcterms.bibliographicCitation.pagestart22364
dcterms.bibliographicCitation.volume16
tub.accessrights.dnbdomain
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Optik und Atomare Physikde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.instituteInst. Optik und Atomare Physikde
tub.publisher.universityorinstitutionTechnische Universität Berlin

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