【摘要】 采用相对论密度泛函理论(density functional theory,DFT)方法对镧系金属锡球烯MSn12(M=La,Pr,Nd,Pm,Sm,Eu,Tb,Dy,Ho,Er,Tm,Yb,Lu)的几何结构和磁性开展了计算研究.几何结构优化显示:在镧系金属锡球烯MSn12(M=La,Pr,Nd,Pm,Sm,Eu,Tb,Dy,Ho,Er,Tm,Yb)中,外掺杂具有C3v对称性结构是最稳定的.而对于Lu原子,内掺杂形成的具有I h对称性的Lu@Sn12是最稳定结构.通过掺杂不同的镧系原子形成的外掺镧系金属锡球烯,MSn12团簇具有0~7μB的磁矩.这意味着,金属锡球烯的磁性可以通过掺杂不同的镧系原子来调控.此外,我们的研究还表明:可以通过电场来调节PrSn12和NdSn12的磁性.更多还原

【Abstract】 The geometric and magnetic properties of the MSn 12( M=La,Pr,Nd,Pm,Sm,Eu,Tb,Dy,Ho,Er,Tm,Yb,Lu) clusters were studied,using the relativistic density-functional method. The geometric optimization demonstrates that the exohedral stannaspherene MSn 12( M = La,Pr,Nd,Pm,Sm,Eu,Tb,Dy,Ho,Er,Tm,Yb) with C 3v symmetry and the endohedral stannaspherene Lu@ Sn 12 with I h symmetry are the most stable structures. Moreover,it is found that the magnetic moment of MSn 12 cluster varies from 0 μB to 7 μB by doping different lanthanide atoms,implying that the magnetic moment of the stannaspherenes can be tuned by doping the different lanthanide atoms. Our study further demonstrates that magnetic moment of NdSn 12 and PrSn 12 also can be tuned by the external electric field.更多还原