标题:Magnetic exchange behavior of a long-range Cu~II system through the diamagnetic Cu_2~I unit bridge: A DFT study
作者:Sun, Y.-M.;Wang, L.-L.;Ma, Y.-S.;Liu, C.-B.;Cui, Z.-J.
通讯作者:Cui, ZJ
作者机构:[Sun, Y.-M] School of Environmental Science and Engineering, Shandong University, Jinan 250100, China, School of Municipal and Environmental Engineeri 更多
会议名称:12th International Conference on Molecule-Based Magnets (ICMM)
会议日期:OCT 08-12, 2010
来源:Polyhedron: The International Journal for Inorganic and Organometallic Chemistry
出版年:2011
卷:30
期:18
页码:3224-3227
DOI:10.1016/j.poly.2011.04.021
关键词:Broken-symmetry approach;Density functional theory;Long range;Magnetic interaction mechanism
摘要:The mechanism of magnetic exchange interaction in an interesting Cu ~II coordination polymer with the Cu_2~IX _2 (X = I or Br) moiety bridge is investigated by the calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). Surprisingly, different from the experiment results, the calculations reveal that the complex between the magnetic Cu~II centers has a fairly weak antiferromagnetic interaction for the long distance (~10). The analyses show of the molecular orbitals and the spin density distribution favor the very weak antiferromagnetic coupling interactions of the systems.
收录类别:CPCI-S;SCOPUS;SCIE
WOS核心被引频次:3
Scopus被引频次:3
资源类型:会议论文;期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-82255175165&doi=10.1016%2fj.poly.2011.04.021&partnerID=40&md5=78ee40a68252c2f2c82d8e436eb4b345
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