TITLE

On the multiple-scattering-cluster model of the transition metal atoms isolated in rare gas matrices

AUTHOR(S)
Braga, M.; Taft, C. A.
PUB. DATE
July 1986
SOURCE
Journal of Chemical Physics;7/15/1986, Vol. 85 Issue 2, p922
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Spin-polarized multiple-scattering Xα calculations have been performed for Mn Ar12 and Mn Ar6 clusters in order to describe the substitutional and interstitial Mn atom trapped in a crystalline Ar matrix. The calculated spin densities are used to interpret the experimental ESR hyperfine parameters for both the neutral Mn atom and its positive ion. Our results for the isolated neutral atom are in good agreement with the experiment, however, they are completely different in the case of the Mn+ ion. Some explanations for this discrepancy are considered and a critical discussion of the capabilities and limitations of the multiple-scattering-cluster model applied to impurities in van der Waals solids is also given.
ACCESSION #
7638788

 

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