1996
DOI: 10.1021/jp9608281
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Structural, Electronic, and Magnetic Properties of Small Ni Clusters

Abstract: The electronic structure and magnetic properties of small Ni n clusters (n = 4, 5, 6, 8, 13) are studied at the self-consistent-field multireference configuration interaction singles level using the intermediate neglect of differential overlap model Hamiltonian parametrized for spectroscopy. Results are in agreement with density functional theory calculations and ab initio calculations for the smaller (n = 4−6) structures. Discrepancies develop for the larger (n = 8, 13) structures, and these discrepancies ar… Show more

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Cited by 24 publications
(29 citation statements)
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“…Results of Tables 1-4 show that, at both levels of calculation, high multiplicities (M) characterize both symmetries. As previously discussed in ref 19, no distortions are predicted by the ROHF/MRCI calculations for the 7 A 1g low energy state in D 4h symmetry. In T d symmetry, on the other hand, the symmetry is lowered to C 3V through elongation along a 3-fold axis due to the nonequivalent occupation of the 3-fold degenerate t orbitals.…”
Section: Resultssupporting
confidence: 57%
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“…Results of Tables 1-4 show that, at both levels of calculation, high multiplicities (M) characterize both symmetries. As previously discussed in ref 19, no distortions are predicted by the ROHF/MRCI calculations for the 7 A 1g low energy state in D 4h symmetry. In T d symmetry, on the other hand, the symmetry is lowered to C 3V through elongation along a 3-fold axis due to the nonequivalent occupation of the 3-fold degenerate t orbitals.…”
Section: Resultssupporting
confidence: 57%
“…Details of the procedure, regarding the number of references, the symmetry imposed on the calculations, and the size of the resulting CI have been already discussed in ref 19. The results are repeated here only for comparative purposes.…”
Section: Methodsmentioning
confidence: 99%
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“…The semiempirical quantum code ZINDO (Accelerys software) was used. [32,33] Elemental analyses: Elemental analyses (Ni and Si) were performed by the Service Central d'Analyse du CNRS, Vernaison. For reference salts, all elements were analyzed to confirm the stoichiometry of the Ni II complexes.…”
mentioning
confidence: 99%