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Relaxation dynamics and structural isomerism in Nb-10 and Nb-10(+)
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Walsh, Tiffany R. (2006) Relaxation dynamics and structural isomerism in Nb-10 and Nb-10(+). Journal of Chemical Physics, Volume 124 (Number 20). doi:10.1063/1.2201997 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2201997
Abstract
The structure, energetics, and interconversion of isomers of Nb-10 and Nb-10(+) are studied using density functional theory with Gaussian basis sets, using guess structures derived from basin-hopping simulations with the Finnis-Sinclair [Philos. Mag. A 50, 45 (1984)] potential. These results are used as input to a master equation approach to model the relaxation of these clusters. Ionization potentials are calculated for all relevant minima, as are the infrared spectra. On the basis of these data, and known experimental results, plausible explanations are given for the biexponential reaction kinetics observed for Nb-10 and Nb-10(+) with respect to small molecule adsorbates. In principle, this approach could be extended to investigate any midsized transition metal cluster that exhibits structural isomerism. (c) 2006 American Institute of Physics.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Journal or Publication Title: | Journal of Chemical Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-9606 | ||||||||
Official Date: | 25 May 2006 | ||||||||
Dates: |
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Volume: | Volume 124 | ||||||||
Number: | Number 20 | ||||||||
Number of Pages: | 10 | ||||||||
DOI: | 10.1063/1.2201997 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access |
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