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Title:
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Calculated geometry and paramagnetic hyperfine structure of the Cu-7 cluster |
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Author:
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Arratia Pérez, Ramiro; Alvarez Thon, Luis; Fuentealba, Patricio
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Abstract:
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All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D-5h) geometry of the Cu-7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac scattered-wave and its non-relativistic limit calculations are used to calculate the Cu-63 hyperfine coupling constants using a first order perturbational procedure. Our calculations for the Cu-7 cluster predict the (2)A(2)" as its ground state. The calculated hyperfine coupling constants are in reasonable agreement with those experimentally determined for Cu-7 in a matrix isolated ESR study by Van Zee and Weltner. |
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URI:
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http://www.captura.uchile.cl/handle/2250/1868
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Date:
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2004-10-21 |
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dc.identifier.citation:
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CHEMICAL PHYSICS LETTERS 397 (4-6): 408-411 OCT 21 2004 |