Analysis of optical absorption spectra of transition metal cluster ions by the spin-polarized DV-Xα method

Shinichirou Minemoto, Kazutaka Takahashi, Jun Matsumoto, Masako Iseda, Akira Terasaki, Hideo Imoto, Tamotsu Kondow

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7 Citations (Scopus)


Optical absorption spectra of cobalt cluster ions, Co+n, and vanadium cluster ions, V+n, were analyzed by a theoretical calculation based on the spin-polarized DV-Xα method, and their electronic and geometric structures were obtained. Relative absorption cross section associated with each electronic transition was calculated; the calculation enables a qualitative comparison of calculated spectrum with a measured one not only in its transition energy but also in its intensity profile. This analysis shows that Co+4, Co+3, and V+4 have, respectively, a tetrahedral structure with a bond distance of 2.00 Å, an equilateral triangle with a bond distance of 2.30 Å, and a distorted tetrahedral structure with five bonds having a distance of 2.34 Å and one of 2.89 Å. The differences in the population between majority and minority spins (spin-difference) evaluated from the electronic structure thus obtained were 2.0, 1.7, and zero per atom in Co+3, Co+4, and V+4, respectively. These spin differences indicate a ferromagnetic and an antiferromagnetic spin-coupling in the cobalt and vanadium cluster ions, respectively.

Original languageEnglish
Pages (from-to)13-16
Number of pages4
JournalZeitschrift fur Physik D-Atoms Molecules and Clusters
Issue number1
Publication statusPublished - Jan 1 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics


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