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Magnetic exchange behavior of a long-range Cu system through the diamagnetic Cu2 unit bridge: A DFT study |
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| Authors: | You-Min Sun Li-Li WangYong-Shan Ma Cheng-Bu LiuZhao-Jie Cui |
| Affiliation: | a School of Environmental Science and Engineering, Shandong University, Jinan 250100, PR China b School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan 250101, PR China c Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, PR China |
| Abstract: | The mechanism of magnetic exchange interaction in an interesting CuII coordination polymer with the CuI2X2 (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 CuII centers has a fairly weak antiferromagnetic interaction for the long distance (∼10 Å). The analyses show of the molecular orbitals and the spin density distribution favor the very weak antiferromagnetic coupling interactions of the systems. |
| Keywords: | Magnetic interaction mechanism Density functional theory Broken-symmetry approach Long range |
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