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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2 Citations (Scopus)

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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Vanadium
Benzene
Electronic properties
vanadium
Anions
Structural properties
benzene
anions
Sandwich structures
sandwich structures
electronics
Electron affinity
Photoelectron spectroscopy
Photoelectrons
electron affinity
Isomers
Density functional theory
photoelectrons
isomers
photoelectron spectroscopy

ASJC Scopus subject areas

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

Cite this

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title = "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)",
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-.",
author = "Tsugunosuke Masubuchi and Takeshi Iwasa and Atsushi Nakajima",
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T2 - VnBzn0/- (n = 1-5) and VnBzn10/- (n = 2-5)

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AU - Iwasa, Takeshi

AU - Nakajima, Atsushi

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