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Theoretical study on the photoabsorption of MAu12- (M = V, Nb and Ta) (Articolo in rivista)

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Theoretical study on the photoabsorption of MAu12- (M = V, Nb and Ta) (Articolo in rivista) (literal)

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Stener, M; Nardelli, A; Fronzoni, G (2008)
Theoretical study on the photoabsorption of MAu12- (M = V, Nb and Ta)
in Chemical physics letters (Print)
(literal)

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\"[Stener, M.; Nardelli, A.; Fronzoni, G.] Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy; [Stener, M.; Nardelli, A.; Fronzoni, G.] Univ Trieste, INSTM, Consorzio Interuniv Nazl Sci & Tecnol Mat, I-34127 Trieste, Italy; [Stener, M.; Fronzoni, G.] INFM DEMOCRITOS Natl Simulat Ctr, Trieste, Italy (literal)

Titolo

Abstract

The valence photoabsorption spectra of the series of the monoanionic closed shell icosahedral clusters MAu12- with M = V, Nb and Ta have been calculated with the time-dependent density functional theory (TDDFT), employing the zero-order regular approximation (ZORA) at both scalar relativistic and spin orbit coupling levels. The calculated photoabsorption spectra show interesting variations according to the nature of the encapsulated metal atom. Spin-orbit coupling plays an important role in these systems. The comparison with the neutral isoelectronic clusters WAu12 and MoAu12 suggests a curious relationship along the diagonal of the periodic table. (C) 2008 Elsevier B.V. All rights reserved. (literal)

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