Theoretical study on the spin states and intra-cluster spin relaxation of the one-dimensional metal-benzene sandwich clusters: M2(C6H6)3 (M = Sc, Ti, V)

Ayami Goto; Satoshi Yabushita

doi:10.1016/j.cplett.2008.02.005

Theoretical study on the spin states and intra-cluster spin relaxation of the one-dimensional metal-benzene sandwich clusters: M₂(C₆H₆)₃ (M = Sc, Ti, V)

Ayami Goto
, Satoshi Yabushita

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

According to recent Stern-Gerlach measurements of the one-dimensional sandwich clusters, M₂(C₆H₆)₃ (M = Sc, Ti, V), the magnitudes of their magnetic moments are known to be reduced effectively from their spin-only values by a factor of 1/4 for M = Sc and Ti, and 3/5 for V. To clarify the origin of this reduction, the spin state of each cluster has been analyzed and the axial zero-field splitting parameters D have been evaluated by the second-order perturbation of spin-orbit interactions. The magnitude of D for the V₂(C₆H₆)₃ cluster is less than 10% of those for the Sc and Ti analogs, which is in accord with the experimental findings.

Original language	English
Pages (from-to)	382-386
Number of pages	5
Journal	Chemical Physics Letters
Volume	454
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2008.02.005
Publication status	Published - 2008 Mar 20

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2008.02.005

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title = "Theoretical study on the spin states and intra-cluster spin relaxation of the one-dimensional metal-benzene sandwich clusters: M2(C6H6)3 (M = Sc, Ti, V)",

abstract = "According to recent Stern-Gerlach measurements of the one-dimensional sandwich clusters, M2(C6H6)3 (M = Sc, Ti, V), the magnitudes of their magnetic moments are known to be reduced effectively from their spin-only values by a factor of 1/4 for M = Sc and Ti, and 3/5 for V. To clarify the origin of this reduction, the spin state of each cluster has been analyzed and the axial zero-field splitting parameters D have been evaluated by the second-order perturbation of spin-orbit interactions. The magnitude of D for the V2(C6H6)3 cluster is less than 10\% of those for the Sc and Ti analogs, which is in accord with the experimental findings.",

author = "Ayami Goto and Satoshi Yabushita",

note = "Funding Information: The authors gratefully acknowledge helpful discussions with Prof A. Nakajima, Dr. K. Miyajima and their laboratory members. This work was supported in part by Grants-in-Aids for Scientific Research and by the Next Generation Super Computing Project, Nanoscience Program, both from the MEXT, Japan. A part of the computations was carried out using the computer facilities at the Research Center for Computational Science, Okazaki National Institutes.",

year = "2008",

month = mar,

day = "20",

doi = "10.1016/j.cplett.2008.02.005",

language = "English",

volume = "454",

pages = "382--386",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "4-6",

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T1 - Theoretical study on the spin states and intra-cluster spin relaxation of the one-dimensional metal-benzene sandwich clusters

T2 - M2(C6H6)3 (M = Sc, Ti, V)

AU - Goto, Ayami

AU - Yabushita, Satoshi

N1 - Funding Information: The authors gratefully acknowledge helpful discussions with Prof A. Nakajima, Dr. K. Miyajima and their laboratory members. This work was supported in part by Grants-in-Aids for Scientific Research and by the Next Generation Super Computing Project, Nanoscience Program, both from the MEXT, Japan. A part of the computations was carried out using the computer facilities at the Research Center for Computational Science, Okazaki National Institutes.

PY - 2008/3/20

Y1 - 2008/3/20

N2 - According to recent Stern-Gerlach measurements of the one-dimensional sandwich clusters, M2(C6H6)3 (M = Sc, Ti, V), the magnitudes of their magnetic moments are known to be reduced effectively from their spin-only values by a factor of 1/4 for M = Sc and Ti, and 3/5 for V. To clarify the origin of this reduction, the spin state of each cluster has been analyzed and the axial zero-field splitting parameters D have been evaluated by the second-order perturbation of spin-orbit interactions. The magnitude of D for the V2(C6H6)3 cluster is less than 10% of those for the Sc and Ti analogs, which is in accord with the experimental findings.

AB - According to recent Stern-Gerlach measurements of the one-dimensional sandwich clusters, M2(C6H6)3 (M = Sc, Ti, V), the magnitudes of their magnetic moments are known to be reduced effectively from their spin-only values by a factor of 1/4 for M = Sc and Ti, and 3/5 for V. To clarify the origin of this reduction, the spin state of each cluster has been analyzed and the axial zero-field splitting parameters D have been evaluated by the second-order perturbation of spin-orbit interactions. The magnitude of D for the V2(C6H6)3 cluster is less than 10% of those for the Sc and Ti analogs, which is in accord with the experimental findings.

UR - https://www.scopus.com/pages/publications/40849094052

UR - https://www.scopus.com/pages/publications/40849094052#tab=citedBy

U2 - 10.1016/j.cplett.2008.02.005

DO - 10.1016/j.cplett.2008.02.005

M3 - Article

AN - SCOPUS:40849094052

SN - 0009-2614

VL - 454

SP - 382

EP - 386

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Theoretical study on the spin states and intra-cluster spin relaxation of the one-dimensional metal-benzene sandwich clusters: M₂(C₆H₆)₃ (M = Sc, Ti, V)

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