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

Li, X., Claes, P., Härtelt, M., Lievens, L., Janssens, E., & Fielicke, A. (2016). Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory. Physical Chemistry Chemical Physics, 18(8), 6291-6300. doi:10.1039/c5cp07298k.

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 Creators:
Li, Xiaojun1, Author
Claes, Pieterjan2, Author
Härtelt, Marko3, Author              
Lievens, Lievens2, Author
Janssens, Ewald2, Author
Fielicke, André3, 4, Author              
Affiliations:
1The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemical Engineering, Xi'an University, Xi'an 710065, P. R. China , ou_persistent22              
2Laboratory of Solid State Physics and Magnetism, KU Leuven, B-3001 Leuven, Belgium , ou_persistent22              
3Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
4Institut für Optik und Atomare Physik, Technische Universität Berlin, Institut für Optik und Atomare Physik, Technische Universität Berlin, ou_persistent22              

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 Abstract: In 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 Sin 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 Sin framework as reflected, e.g. by high binding energies and large HOMO–LUMO gaps.

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 Dates: 2015-11-262016-01-202016-01-272016-01-28
 Publication Status: Published in print
 Pages: 10
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c5cp07298k
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: 10 Volume / Issue: 18 (8) Sequence Number: - Start / End Page: 6291 - 6300 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1