Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects

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dc.contributor.authorVu Thi Ngan
dc.contributor.authorJanssens, Ewald
dc.contributor.authorClaes, Pieterjan
dc.contributor.authorFielicke, André
dc.contributor.authorMinh Tho Nguyen
dc.contributor.authorLievens, Peter
dc.date.accessioned2017-10-25T06:25:25Z
dc.date.available2017-10-25T06:25:25Z
dc.date.issued2015
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.abstractMass spectrometry experiments show an exceptionally weak bonding between Si7Mn+ and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other SinMn+ (n = 5-10) sizes. The Si7Mn+ cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, SinMn+ (n = 6-10) and Si7TM+ (TM = Cr, Mn, Cu, and Zn), with Ar and Xe is investigated by density functional theory calculations. The cluster-rare gas binding is for all clusters, except Si7Mn+ and Si7Zn+, predominantly driven by short-range interaction between the TM dopant and the rare gas atoms. A high s-character electron density on the metal atoms in Si7Mn+ and Si7Zn+ shields the polarization toward the rare gas atoms and thereby hinders formation of short-range complexes. Overall, both Ar and Xe complexes are similar except that the larger polarizability of Xe leads to larger binding energies.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.pmid26098279
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/6949
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-6288
dc.language.isoen
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.titleNature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effectsen
dc.typeArticleen
dc.type.versionpublishedVersionen
dcterms.bibliographicCitation.doi10.1039/c5cp00700c
dcterms.bibliographicCitation.issue27
dcterms.bibliographicCitation.journaltitlePhysical chemistry, chemical physicsen
dcterms.bibliographicCitation.originalpublishernameRoyal Society of Chemistryde
dcterms.bibliographicCitation.originalpublisherplaceCambridgede
dcterms.bibliographicCitation.pageend17591
dcterms.bibliographicCitation.pagestart17584
dcterms.bibliographicCitation.volume17
tub.accessrights.dnbdomain
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Optik und Atomare Physik::FG LasermolekĂ¼lspektroskopie und Umweltphysikde
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.groupFG LasermolekĂ¼lspektroskopie und Umweltphysikde
tub.affiliation.instituteInst. Optik und Atomare Physikde
tub.publisher.universityorinstitutionTechnische Universität Berlin

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