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

研究成果: Article査読

16 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号224305
ジャーナルJournal of Chemical Physics
137
22
DOI
出版ステータスPublished - 2012 12 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

フィンガープリント

「Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, V<sub>n</sub>Bz<sub>n</sub>+1 <sup>-</sup> (n = 1-5)」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル