具有磁性双稳态和慢弛豫特性的单分子磁体，在自旋电子学、量子计算、高密度储存等方面具有潜在的广阔应用前景。作为具有单分子磁性的材料之一，含有镧系离子的内嵌富勒烯由于镧系离子或团簇被碳笼所包裹，展现出特殊的稳定性。特别是含镝内嵌富勒烯具有较大的磁各向异性和较高的阻塞温度，成为有希望能够实现应用的候选者。本项目以调控镧系离子之间的距离进而调节镧系离子之间的磁耦合作用为目的，拟对含镝硫化物内嵌富勒烯的三氟甲基化反应展开研究，利用加成到碳笼上的三氟甲基基团改变碳笼结构，进而影响内嵌团簇的几何结构，改变镝离子之间的磁耦合作用，实现对含镝硫化物内嵌富勒烯单分子磁性的调控。并进一步探讨硫化物内嵌富勒烯碳笼上三氟甲基基团加成位点分布对内嵌团簇几何构型和电子结构的影响，构筑硫化物内嵌富勒烯三氟甲基衍生物的几何构型和电子结构、磁耦合作用和单分子磁性的关系模型，为调控内嵌富勒烯的单分子磁性提供新的思路。

Single molecule magnets behave magnetic bistability and slow relaxation magnetic process, which have potential application in spin electronics , quantum computing, and high-density data storage. As one of single molecule magnets, endohedral fullerenes exhibit special stability as a consequence that lanthanide ions or clusters are wrapped by carbon cages. In particular, endohedral fullerenes containing dysprosium ions have large magnetic anisotropy and high blocking temperature, making them promising candidates for application. This project aims to steer the distance between lanthanide ions and further adjust the magnetic coupling between lanthanide ions. It is proposed that the trifluoromethylation reaction of dysprosium-containing sulfide endohedral fullerenes. By steering the geometry of the dysprosium-containing embedded clusters, the magnetic coupling between lanthanide ions can be changed to achieve the regulation of single molecule magnetism of endohedral fullerene. It will be indicated that the effects of the distribution of trifluoromethyl group addition sites of the carbon cages on the geometric configuration and electronic structure of sulfide endohedral fullerenes. The model, which describes the relationship among the geometric configuration and electronic structure, magnetic coupling and single molecule magnetism of endohedral fullerene derivatives, will be built. These will provide a new idea for the regulation of single molecular magnetism of endohedral fullerene.