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

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

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].

Original language	English
Pages (from-to)	408-411
Number of pages	4
Journal	Chemical Physics Letters
Volume	397
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2004.08.139
Publication status	Published - 21 Oct 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2004.08.139

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title = "Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster",

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].",

author = "Ramiro Arratia-P{\'e}rez and Luis Alvarez-Thon and Patricio Fuentealba",

note = "Funding Information: We gratefully acknowledge the support of the Grants UNAB-DI-10-02, Fondecyt 1030148, Fondecyt 1010649 and the Millennium Nucleus for Applied Quantum Mechanics and Computational Chemistry, P02-004-F.",

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T1 - Calculated geometry and paramagnetic hyperfine structure of the Cu7 cluster

AU - Arratia-Pérez, Ramiro

AU - Alvarez-Thon, Luis

AU - Fuentealba, Patricio

N1 - Funding Information: We gratefully acknowledge the support of the Grants UNAB-DI-10-02, Fondecyt 1030148, Fondecyt 1010649 and the Millennium Nucleus for Applied Quantum Mechanics and Computational Chemistry, P02-004-F.

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].

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Calculated geometry and paramagnetic hyperfine structure of the Cu₇ cluster

Abstract

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