摘要
磁性是物质的基本属性之一.相对于传统磁性材料,分子磁性研究为理解磁性产生的机理和调控方法提供了新的机会,在分子自旋电子学、分子开关、高密度信息存储和量子计算等方面具有潜在的应用价值.通过理论模型和量子化学计算方法,研究磁性分子的电子结构和磁耦合等性质,是分析磁-结构关系的有效方法,对指导实验设计、制备特定功能的分子磁性材料具有重要意义.本文主要综述了本课题组通过密度泛函结合对称性破损态方法(DFT-BS)、有效哈密顿方法(effective Hamiltonian)和量子化学从头算(ab initio)方法研究分子磁性的工作.
Molecular magnets are molecular-based magnetic materials that can exhibit slow magnetic relaxation behaviors similar to macroscopic magnets on a single-molecule scale,and have potential applications in ultrahighdensity information storage.Studying the electronic structure and magnetic coupling properties of molecular magnets through appropriate theoretical models and calculation methods is an effective method to analyze the magneticstructural relationship which is significant for guiding experimental design.In this review,the analysis of molecular magnetism by density functional theory combined with broken-symmetry(DFT-BS),effective Hamiltonian and ab initio method is introduced through representative examples in our group.
作者
孙荣
王炳武
陈志达
高松
Rong Sun;Bing-Wu Wang;Zhi-Da Chen;Song Gao(Beijing National Laboratory of Molecular Science,Beijing Key Laboratory for Magnetoeletric Materials and Devices,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China;School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou 510641,China)
出处
《中国科学：化学》
CAS
CSCD
北大核心
2020年第11期1720-1729,共10页
SCIENTIA SINICA Chimica
基金
国家重点基础研究发展规划(编号:2017YFA0206301,2017YFA0204903,2018YFA0306003)
国家自然科学基金资助项目(编号:21971006)。
