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  Gas phase vibrational spectroscopy of cold (TiO2)̅n (n = 3–8) clusters

Weichman, M. L., Song, X., Fagiani, M. R., Debnath, S., Gewinner, S., Schöllkopf, W., et al. (2016). Gas phase vibrational spectroscopy of cold (TiO2)̅n (n = 3–8) clusters. The Journal of Chemical Physics, 144(12): 124308. doi:10.1063/1.4942194.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-2D25-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-D179-8
Genre: Journal Article

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 Creators:
Weichman, Marissa L.1, Author
Song, Xiaowei2, Author              
Fagiani, Matias Ruben2, Author              
Debnath, Sreekanta2, 3, Author              
Gewinner, Sandy2, Author              
Schöllkopf, Wieland2, Author              
Neumark, Daniel M.1, 4, Author
Amis, Knut R.3, Author
Affiliations:
1Department of Chemistry, University of California, Berkeley, California 94720, USA, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
3Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, ou_persistent22              
4Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, ou_persistent22              

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 Abstract: We report infrared photodissociation (IRPD) spectra for the D2-tagged titanium oxide cluster anions (TiO2)̅n with n = 3–8 in the spectral region from 450 to 1200 cm1. The IRPD spectra are interpreted with the aid of harmonic spectra from BP86/6-311+G* density functional theory calculations of energetically low-lying isomers. We conclusively assign the IRPD spectra of the n = 3 and n = 6 clusters to global minimum energy structures with Cs and C2 symmetry, respectively. The vibrational spectra of the n = 4 and n = 7 clusters can be attributed to contributions of at most two low-lying structures. While our calculations indicate that the n = 5 and n = 8 clusters have many more low-lying isomers than the other clusters, the dominant contributions to their spectra can be assigned to the lowest energy structures. Through comparison between the calculated and experimental spectra, we can draw conclusions about the size-dependent evolution of the properties of (TiO2)̅n clusters, and on their potential utility as model systems for catalysis on a bulk TiO2 surface.

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 Dates: 2015-12-172016-01-282016-03-282016-03-28
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4942194
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 11 Volume / Issue: 144 (12) Sequence Number: 124308 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226