Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster

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

doi:10.1016/j.cplett.2004.08.139

Calculated geometry and paramagnetic hyperfine structure of the Cu₇ cluster

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

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

8 Citas (Scopus)

Resumen

All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D_5h) 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 original	Inglés
Páginas (desde-hasta)	408-411
Número de páginas	4
Publicación	Chemical Physics Letters
Volumen	397
N.º	4-6
DOI	https://doi.org/10.1016/j.cplett.2004.08.139
Estado	Publicada - 21 oct. 2004
Publicado de forma externa	Sí

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abstract = "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].",

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AU - Arratia-Pérez, Ramiro

AU - Alvarez-Thon, Luis

AU - Fuentealba, Patricio

PY - 2004/10/21

Y1 - 2004/10/21

N2 - 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].

AB - 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].

UR - https://www.scopus.com/pages/publications/7444263451

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