TY - JOUR
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.
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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 -