镧系金属锡球烯MSn_(12)(M=La,Pr,Nd,Pm,Sm,Eu,Tb,Dy,Ho,Er,Tm,Yb,Lu)几何结构和磁性研究  

Geometric and Magnetic Properties of Exohedral Lanthanide Stannaspherenes MSn_(12)( M=La,Pr,Nd,Pm,Sm, Eu,Tb,Dy,Ho,Er,Tm,Yb,Lu)

作　　者：郭小建[1,2] 陈宣[2,3] 邓开明[2] 刘玉真[2] 袁勇波[2] 肖传云[2] 

机构地区：[1]金陵科技学院公共基础课部,江苏南京211169 [2]南京理工大学应用物理系,江苏南京210094 [3]解放军理工大学理学院,江苏南京211101

出　　处：《南京师大学报（自然科学版）》2013年第4期67-71,共5页Journal of Nanjing Normal University(Natural Science Edition)

基　　金：高等学校博士学科点专项科研基金(20103219110032、20113219110032);江苏省自然科学基金(BK2012394);中国人民解放军理工大学理学院青年科研基金(KYLYZL001221)

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.The geometric and magnetic properties of the MSnl2 （ M = La, Pr, Nd, Pm, Sm, E u, Tb, Dy, Ho, Er, Tm, Yb, Lu ） clusters were studied, using the relativistic density-functional method. The geometric optimization demonstrates that the exohedral stannaspherene MSnj2 （ M = La, Pr, Nd, Pm, Sin, Eu, Tb, Dy, Ho, Er, Tin, Yb） with C3v symmetry and the endohedral stannaspherene Lu@ Snl2 with Ih symmetry are the most stable structures. Moreover, it is found that the magnetic moment of MSnl2 cluster varies from 0 P^u to 7 P^B 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 NdSn12 and PrSn12 also can be tuned by the external electric field.

关 键 词：几何结构 磁性 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]