Electronic structure of vanadium cluster anions as studied by photoelectron spectroscopy

Masako Iseda, Tetsuya Nishio, Sang Yun Han, Hiroyuki Yoshida, Akira Terasaki, Tamotsu Kondow

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Photoelectron spectra of vanadium cluster anions, V- n (3≤n≤100), were measured at a photon energy of 3.49 eV (355 nm) by using a magnetic-bottle-type photoelectron spectrometer. The electronic density-of-state profiles and the photoelectron spectra of V- 4 and V- 3 were calculated by the spin-polarized DV (discrete variational)-Xα method for several plausible geometrical structures. The most plausible structure was determined so that the calculated photoelectron spectrum based on this structure well reproduces the observed one. The calculation showed that V- 4 has a square planar geometrical structure and a charge distribution of D4h symmetry. On the other hand, V- 3 was found to possess an equilateral triangle geometrical structure, but C2v symmetry for the charge distribution. The electronic states in the vicinity of the Fermi energy were found to consist of 3d atomic orbitals. The population differences between the minority and the majority spins per atom turned out to be 4.6 and 1.7 for V- 4 and V- 3, respectively. The result implies that the d-electron spins are coupled ferromagnetically in these cluster anions. In addition, the size-dependence of the electron affinity of Vn was explained by a spherical conducting droplet model in the n≳9 range.

Original languageEnglish
Pages (from-to)2182-2187
Number of pages6
JournalJournal of Chemical Physics
Volume106
Issue number6
DOIs
Publication statusPublished - Feb 8 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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