Why do vanadium atoms form multiple-decker sandwich clusters with benzene molecules efficiently?

Tomokazu Yasuike, Atsushi Nakajima, Satoshi Yabushita, Koji Kaya

Research output: Contribution to journalArticle

78 Citations (Scopus)

Abstract

Transition-metal benzene clusters, Mn(benzene)m (M = Ti, V, and Cr), were synthesized by the reaction of laser-vaporized metal atoms with benzene vapor. All the clusters exhibit magic number behavior at m = n + 1, which is rationalized by the structure of a multiple-decker sandwich, but V atoms can efficiently take the sandwich structure (up to n = 5) in particular. This metal specificity of the V atoms and their growth mechanism were examined by quantum chemical calculations, the full valence configurational interaction (FVCI) method with configuration-averaged SCF Orbitals. The calculation results imply that (1) total spin conservation in growth process plays an important role and (2) the production in the sandwich clusters particularly favors a process through lower spin states. The combination between experimental and theoretical investigations leads us to a better comprehension of both the bonding scheme in the sandwich clusters and the growth mechanism, and accordingly, a more efficient production method is proposed generally for the transition-metal sandwich complexes.

Original languageEnglish
Pages (from-to)5360-5367
Number of pages8
JournalJournal of Physical Chemistry A
Volume101
Issue number29
Publication statusPublished - 1997 Jul 17

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Vanadium
Benzene
vanadium
benzene
Atoms
Molecules
Transition metals
Metals
atoms
molecules
Sandwich structures
transition metals
Coordination Complexes
production engineering
sandwich structures
Conservation
Vapors
metals
self consistent fields
conservation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Why do vanadium atoms form multiple-decker sandwich clusters with benzene molecules efficiently? / Yasuike, Tomokazu; Nakajima, Atsushi; Yabushita, Satoshi; Kaya, Koji.

In: Journal of Physical Chemistry A, Vol. 101, No. 29, 17.07.1997, p. 5360-5367.

Research output: Contribution to journalArticle

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