Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, VnBzn+1 - (n = 1-5)

Tsugunosuke Masubuchi, Katsuya Ohi, Takeshi Iwasa, Atsushi Nakajima

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Abstract

Vanadium-benzene cluster anions, VnBzn +1- (Bz = C6H6) were generated by laser ablation and supersonic jet methods, and studied using photoelectron spectroscopy. The density functional theory was employed to compute their geometric and electronic structures. It is concluded that the V nBzn+1- anions exhibit multiple-decker sandwich structures similar to their corresponding neutrals, and the adiabatic electron affinity increases with the cluster size. Our computation shows that the excess electron of the anion occupies the d orbitals of the vanadium atoms and that it is delocalized one-dimensionally. Furthermore, a very large HOMO-LUMO gap difference between majority and minority spin orbitals is observed for both the neutrals and the anions, and the V nBzn+10/- clusters are found to be completely spin-polarized. These facts confirm the possibility of using V nBzn+1 clusters as spin filters.

Original languageEnglish
Article number224305
JournalJournal of Chemical Physics
Volume137
Issue number22
DOIs
Publication statusPublished - 2012 Dec 14

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ASJC Scopus subject areas

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

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