Experimental and theoretical studies of the structural and electronic properties of vanadium-benzene sandwich clusters and their anions: VnBzn0/- (n = 1-5) and VnBzn10/- (n = 2-5)

Tsugunosuke Masubuchi, Takeshi Iwasa, Atsushi Nakajima

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Abstract

One end open VnBzn- (n = 1-5; Bz = benzene) and both ends open VnBzn-1- (n = 2-5) vanadium-benzene cluster anions were studied using anion photoelectron spectroscopy and density functional calculations. The smaller (n ≤ 3) VnBzn and VnBzn-1 clusters and corresponding anions were found to have structural isomers, whereas full-sandwiched VnBzn+1 clusters preferred to form multiple-decker sandwich structures. Several isomeric V2Bz2 structures were identified theoretically and the anion photoelectron spectra of V2Bz20/- were explained well by the coexistence of two isomeric structures: (1) a V2-core structure sandwiched between benzene molecules and (2) an alternating sandwich structure with the spin state strongly dependent on the structure. The adiabatic electron affinity of both VnBzn and VnBzn-1 was found to increase with the cluster size at larger sizes (n = 4 or 5) and approaches to that of VnBzn+1. The evolution of the structural and electronic properties of VnBzm and VnBzm- (m = n and n - 1) with size is discussed in comparison with VnBzn+1 and VnBzn+1-.

Original languageEnglish
Article number214304
JournalJournal of Chemical Physics
Volume141
Issue number21
DOIs
Publication statusPublished - 2014 Dec 7

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ASJC Scopus subject areas

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

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