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Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

J. Chem. Phys. 122, 124302 (2005); doi:10.1063/1.1862621

Published 25 March 2005

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C. Ratsch
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
and Department of Mathematics and California NanoSystems Institute, University of California, Los Angeles, California 90095-1555

A. Fielicke
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany and FOM Institute for Plasma Physics "Rijnhuizen," Edisonbaan 14, NL-3439 MN Nieuwegein, The Netherlands

A. Kirilyuk
Institute for Molecules and Materials, Radboud Universiteit Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands

J. Behler, G. von Helden, G. Meijer, and M. Scheffler
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
The far-infrared vibrational spectra for charged vanadium clusters with sizes of 3–15 atoms have been measured using infrared multiple photon dissociation of V<sub>n</sub><sup>+</sup>Ar-->V<sub>n</sub><sup>+</sup>+Ar. Using density-functional theory calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and metastable geometries of such clusters. Comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic structures. In several cases, a unique atomic structure can be identified, while in other cases our calculations suggest the presence of multiple isomers. ©2005 American Institute of Physics
History: Received 7 December 2004; accepted 6 January 2005; published 25 March 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/124302/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 36.40.Wa
    Charged atomic and molecular clusters
  • 33.20.Ea
    Infrared molecular spectra
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.80.Gj
    Diffuse molecular spectra; predissociation, photodissociation
  • 33.80.Wz
    Other multiphoton processes in molecules
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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