Ih和D5h对称的三金属氮化物富勒烯Sc3N＠C80的几何结构、电子结构和磁学特性

摘要

采用密度泛函理论（density functional theory， DFT）方法对具有Ih和D5h对称的三金属氮化物富勒烯Sc3 N＠C80的几何结构、电子结构及其磁学特性进行了计算研究。几何结构优化显示掺杂Sc3 N之后，C80的结构只是发生了细微的变化，仍然保持了Ih 和D5h对称性。能级图和局部态密度图表明Sc原子对能级的变化贡献最大，掺杂之后能隙增加，简并度下降，增强了两种异构体的稳定性。磁学特性分析指出掺杂之后，Sc3 N的磁性完全淬灭，两种异构体均没有磁矩，都不能作为磁性材料。%The geometric, electronic and magnetic properties of the trimetallic nitride fullerenes Sc3 N@C80 with Ih and D5h symmetries are studied using the relativistic density-functional method.The geometric optimization demonstrates that C80 structures still maintain original symmetry, that is to say, when Sc3 N is encapsulated in C80 , the symmetry of C80 is not changed.The charts of energy levels and partial density of states show that Sc at-oms contribute a lot to energy levels, causing energy gaps to become larger after encapsulation and the degenera-cy to fall, thus the stabilities of the two clusters are enhanced.Furthermore, the study also indicates that the magnetic moments of Sc3 N cluster disappear after trapped in C80 , and the two Sc3 N@C80 isomers have no mag-netic moments, so they do not occur as good magnetic materials.