CAJ | 학술논문

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。
채용밀도범함이론（density functional theory， DFT）방법대구유Ih화D5h대칭적삼금속담화물부륵희Sc3 N＠C80적궤하결구、전자결구급기자학특성진행료계산연구。궤하결구우화현시참잡Sc3 N지후，C80적결구지시발생료세미적변화，잉연보지료Ih 화D5h대칭성。능급도화국부태밀도도표명Sc원자대능급적변화공헌최대，참잡지후능극증가，간병도하강，증강료량충이구체적은정성。자학특성분석지출참잡지후，Sc3 N적자성완전쉬멸，량충이구체균몰유자구，도불능작위자성재료。
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.