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http://dx.doi.org/10.5012/bkcs.2010.31.6.1665

Determination of Strongly Interacting Spin Exchange Path and Spin Lattice Model of (VO)2(H2O){O3P-(CH2)3-PO3}ㆍ2H2O on the Basis of Spin Dimer Analysis  

Kim, Dae-Hyun (Department of Chemistry and Research institute of Basic Sciences, Kyung Hee University)
Koo, Hyun-Joo (Department of Chemistry and Research institute of Basic Sciences, Kyung Hee University)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.6, 2010 , pp. 1665-1668 More about this Journal
Abstract
The spin exchange interactions of $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$ were examined by spin dimer analysis based on extended Huckel tight binding method. The strongest spin exchange interaction occurs through the super-superexchange path $J_2$ and the second strongest spin exchange interaction occurs through the superexchange interaction path $J_1$. There are two strongly interacting spin exchange paths in $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$. Therefore, magnetic susceptibility curve of $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$ can be well reproduced by an alternating onedimensional antiferromagnetic chain model rather than an isolated spin dimer model.
Keywords
Spin dimer analysis; Magnetic orbital; Spin exchange interactions; Electronic structure calculations;
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