Why Do Vanadium Atoms Form Multiple-Decker Sandwich Clusters with Benzene Molecules Efficiently?

DOI Web Site 被引用文献2件
  • Tomokazu Yasuike
    Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan
  • Atsushi Nakajima
    Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan
  • Satoshi Yabushita
    Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan
  • Koji Kaya
    Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223, Japan

書誌事項

公開日
1997-07-01
DOI
  • 10.1021/jp970243m
公開者
American Chemical Society (ACS)

この論文をさがす

説明

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 m...

収録刊行物

被引用文献 (2)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ