Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster

Ramiro Arratia-Pérez, Luis Alvarez-Thon, Patricio Fuentealba

Resultado de la investigación: Contribución a una revistaArtículo

8 Citas (Scopus)

Resumen

All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D5h) geometry of the Cu7 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 63Cu hyperfine coupling constants using a first order perturbational procedure. Our calculations for the Cu7 cluster predict the 2 A2″ as its ground state. The calculated hyperfine coupling constants are in reasonable agreement with those experimentally determined for Cu7 in a matrix isolated ESR study by Van Zee and Weltner [J. Chem. Phys. 92 (1990) 6976].

Idioma originalInglés
Páginas (desde-hasta)408-411
Número de páginas4
PublicaciónChemical Physics Letters
Volumen397
N.º4-6
DOI
EstadoPublicada - 21 oct 2004

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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