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Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin
Kuang, XY; Zhou, KW
通讯作者Kuang, XY(zkwxx@263.net)
2004-05-01
发表期刊JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN0022-3697
卷号65期号:5页码:949-955
摘要The antiferromagnetic phenomena of both mixed valent (FeFeII)-Fe-III spin clusters and homodinuclear (FeFeIII)-Fe-III clusters in complexes have been studied by means of our covalent magnetic exchange theoretical method. The sensitive relations between the exchange parameter J and the covalent factors N-A (for Fe-III) and N-B (for Fe-II) and the Fe...Fe separation R have been derived by use of our double-Slater function calculation procedure, the corresponding theoretical curve of J vs. NA, NB and R has been obtained. By taking the typical covalent factors of Fe-III and Fe-II, and using the observed Fe-O bond lengths: R-1 = 1.99 Angstrom, R-2 = 2.069 Angstrom for Fe-III-O-Fe-II cluster in model complex {[Fe(acacen)](2)ONa](2); R-1 = 1.79 Angstrom, R-2 = 1.88 Angstrom for Fe-III-O-Fe-III cluster in oxyhemerythrin, we obtained the theoretical values: -J(theore.) = 25.7 - 28.6 cm(-1) for Fe-III-O-Fe-II cluster and _J(theore.) = 75.4 - 81.8 cm(-1) for Fe-III-O-Fe-III cluster. These are in good agreement with the corresponding experimental findings -J(expt)=30cm(-1) in {[Fe(acacen)](2)ONa}(2) and -J(expt)=77cm(-1) in oxyhemerythrin, respectively. (C) 2003 Elsevier Ltd. All rights reserved.
DOI10.1016/j.jpcs.2003.10.069
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Multidisciplinary ; Physics, Condensed Matter
WOS记录号WOS:000220412100016
出版者PERGAMON-ELSEVIER SCIENCE LTD
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文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/82163
通讯作者Kuang, XY
作者单位1.Sichuan Univ, Inst Atom & Mol Phys, Dept Phys, Chengdu 610065, Peoples R China
2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
3.CCAST, World Lab, Beijing 100080, Peoples R China
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Kuang, XY,Zhou, KW. Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2004,65(5):949-955.
APA Kuang, XY,&Zhou, KW.(2004).Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,65(5),949-955.
MLA Kuang, XY,et al."Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 65.5(2004):949-955.
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