Theoretical Identification of Key Structural Factors for Strong Magnetic Anisotropy in Ni(Ⅱ)Complexes
Single-molecule magnets(SMMs)possess a crucial property called magnetic anisotropy(MA),which has an exceedingly delicate corre-lation with their structures.In recent years,the study on magneto-structural correlations has emerged as a challenging area in single-molecule science.Understanding the funda-mental physical mechanisms underlying the magneto-structural correlations is essential for building excellent high-temperature SMMs.In this work,we screened various four-coordinat-ed nickel(Ⅱ)SMMs and studied several key structural factors,such as the lengths and an-gles of the coordination bonds that may be closely associated with MA.Following that,we developed simple molecular models to deduce the evolution trends of MA with coordination bond angles and lengths.The findings on the magneto-structural correlations stimulated our interest to further explore the crystal struc-ture database.We revealed that the magneto-structural correlation can be well described by a logarithmic function.Guided by such a relationship,we discovered a nickel(Ⅱ)complex with the strongest MA to date among the tetrahedral-coordinated ones.Our work may be helpful for the empirical synthesis of exceptional high-temperature SMMs.
Structual factorMagnetic anisotropyNi(Ⅱ)complex
杨龙清、曹佳安、李向阳、叶绿洲、严以京、郑晓
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中国科学技术大学合肥微尺度物质科学国家研究中心,量子信息与量子物理协同创新中心,合肥 230026
中国科学技术大学合肥微尺度物质科学国家研究中心,能源材料化学协同创新中心,合肥 230026
复旦大学化学系,上海 200438
结构因素 磁各向异性 镍(Ⅱ)配合物
国家自然科学基金国家自然科学基金Ministry of Science and Technology of China中央高校基本科研业务费专项
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