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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Sc3N@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Sc3N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,Sc3N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 geometrical structure, electronic structure and magnetic properties of trimetallic nitride fullerene Sc3N @ C80 with Ih and D5h symmetry were studied by density functional theory (DFT) After doping Sc3N, the structure of C80 is only slightly changed, and still maintains the symmetry of Ih and D5h. The energy level diagram and the local density of states diagram show that the Sc atom contributes the most to energy level change, and the energy gap increases after doping, The degeneracy decreases, which enhances the stability of the two isomers.Analysis of the magnetic properties shows that after the doping, the magnetic properties of Sc3N are completely quenched, and neither of the two isomers has magnetic moment, so it can not be used as a magnetic material.