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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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
Volume40
Issue number1-4
Publication statusPublished - 1997
Externally publishedYes

Fingerprint

metal clusters
optical spectrum
optical absorption
transition metals
absorption spectra
ions
vanadium
cobalt
electronic structure
minorities
triangles
absorption cross sections
profiles
electronics
atoms
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Analysis of optical absorption spectra of transition metal cluster ions by the spin-polarized DV-Xα method. / Minemoto, Shinichirou; Takahashi, Kazutaka; Matsumoto, Jun; Iseda, Masako; Terasaki, Akira; Imoto, Hideo; Kondow, Tamotsu.

In: Zeitschrift fur Physik D-Atoms Molecules and Clusters, Vol. 40, No. 1-4, 1997, p. 13-16.

Research output: Contribution to journalArticle

Minemoto, Shinichirou ; Takahashi, Kazutaka ; Matsumoto, Jun ; Iseda, Masako ; Terasaki, Akira ; Imoto, Hideo ; Kondow, Tamotsu. / Analysis of optical absorption spectra of transition metal cluster ions by the spin-polarized DV-Xα method. In: Zeitschrift fur Physik D-Atoms Molecules and Clusters. 1997 ; Vol. 40, No. 1-4. pp. 13-16.
@article{db71ac168c654cb7a3e66449b567d492,
title = "Analysis of optical absorption spectra of transition metal cluster ions by the spin-polarized DV-Xα method",
abstract = "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 {\AA}, an equilateral triangle with a bond distance of 2.30 {\AA}, and a distorted tetrahedral structure with five bonds having a distance of 2.34 {\AA} and one of 2.89 {\AA}. 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.",
author = "Shinichirou Minemoto and Kazutaka Takahashi and Jun Matsumoto and Masako Iseda and Akira Terasaki and Hideo Imoto and Tamotsu Kondow",
year = "1997",
language = "English",
volume = "40",
pages = "13--16",
journal = "European Physical Journal D",
issn = "1434-6060",
publisher = "Springer New York",
number = "1-4",

}

TY - JOUR

T1 - Analysis of optical absorption spectra of transition metal cluster ions by the spin-polarized DV-Xα method

AU - Minemoto, Shinichirou

AU - Takahashi, Kazutaka

AU - Matsumoto, Jun

AU - Iseda, Masako

AU - Terasaki, Akira

AU - Imoto, Hideo

AU - Kondow, Tamotsu

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0005595596&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0005595596&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0005595596

VL - 40

SP - 13

EP - 16

JO - European Physical Journal D

JF - European Physical Journal D

SN - 1434-6060

IS - 1-4

ER -