Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster

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

Resultado de la investigación: Article

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

Huella dactilar

hyperfine structure
Geometry
geometry
Discrete Fourier transforms
functionals
electron spin
Ground state
Paramagnetic resonance
ground state
Electrons
matrices

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Arratia-Pérez, Ramiro ; Alvarez-Thon, Luis ; Fuentealba, Patricio. / Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster. En: Chemical Physics Letters. 2004 ; Vol. 397, N.º 4-6. pp. 408-411.
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Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster. / Arratia-Pérez, Ramiro; Alvarez-Thon, Luis; Fuentealba, Patricio.

En: Chemical Physics Letters, Vol. 397, N.º 4-6, 21.10.2004, p. 408-411.

Resultado de la investigación: Article

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AU - Fuentealba, Patricio

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