Determination of Strongly Interacting Spin Exchange Paths in Cu2(O3PCH2PO3)on the Basis of Spin Dimer Analysis

Bulletin of the Korean chemical society

Hyun Woo Bae¹  Hyun-Joo Koo¹ 

关键词: Spin dimer analysis;    Superexchange interaction;    Super-superexchange interaction;    Magnetic orbitals;    Electronic structure calculations;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The magnetic properties of the organic/inorganic hybrid copper-methylenediphosphonate, Cu₂(O₃PCH₂PO₃) were examined by performing the spin dimer analysis based on the extended Huckel tight binding method. In Cu₂(O₃PCH₂PO₃) the CuO₃ chains made up of edge-sharing CuO₅ square pyramidal units are inter-linked by O-P-O bridges. The Cu-O-Cu superexchange interactions of the CuO₃ chains are negligibly weak compared with the Cu-OˇO-Cu super-superexchange interactions that occur between the CuO₃ chains. The spin exchange interactions of Cu₂(O₃PCH₂PO₃) are dominated by three super-superexchange interactions, which leads to a three-dimensional antiferromagnetic spin lattice. The strongest spin exchange interactions form isolated spin dimers, which suggests that, to a first approximation, the magnetic properties can be described in terms of an isolated spin dimer model.

【 授权许可】

Unknown