Synthesis, structure, magnetocaloric effect and DFT calculations of a MnII cluster-based inorganic coordination polymer
Synthesis, structure, magnetocaloric effect and DFT calculations of a MnII cluster-based inorganic coordination polymer
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DOI：
10.1016/j.jallcom.2021.160353
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发表时间：
2021-10
影响因子：
6.2
通讯作者：
Wei Wei-Wei;Ruikuan Xie;S. Du;C. Tian;Guoliang Chai
中科院分区：
文献类型：
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作者：
Wei Wei-Wei;Ruikuan Xie;S. Du;C. Tian;Guoliang Chai
采用水热法合成了一种新型锰无机配位聚合物{（H3 O）2[Mn 3（SO 4）3（μ3-OH）2（H2O）2]}n（1），并对其进行了磁性表征。结构分析表明，1具有MnII 3-羟基硫酸盐层，该层通过与层间水合氢离子的氢键作用扩展成三维超分子骨架.磁性测量结果表明，1具有（5/2，10/2）自旋拓扑结构和1/3磁化平台的同自旋亚铁磁行为.观察到亚铁磁行为引起的自发磁化。单晶的磁性测量表明，1的a轴是易磁化轴。值得注意的是，1在16 K时表现出显著的MCE，对于ΔH= 8 T，最大μ-Δ Sm值为14.58 J Kg− 1 K − 1。此外，密度泛函理论（DFT）计算进行了解释的亚铁磁性行为。
A new Mn inorganic coordination polymer, formulated as {(H3O)2[Mn3(SO4)3(μ3-OH)2(H2O)2]}n(1), was synthesized by a hydrothermal reaction and characterized magnetically. Structural analysis reveals that1features a MnII3-hydroxyl-sulfate layer which is extended into a 3D supramolecular framework through hydrogen bonds with interlayer hydronium ions. Magnetic measurements indicate that1exhibits homospin ferrimagnetic behavior with a (5/2, 10/2) spin topology and a 1/3 magnetization plateau. The spontaneous magnetization induced by ferrimagnetic behavior was observed. Single-crystal magnetic measurements indicate that the a-axis of1is the magnetic easy axis. Notably,1exhibits significant MCE with the maxiumu −ΔSmvalue of 14.58 J Kg−1K−1for ΔH= 8 T at 16 K. Moreover, the density functional theory (DFT) calculations were performed to explain the ferrimagnetic behavior.