[1]郭小建,陈 宣,邓开明,等.镧系金属锡球烯MSn12(M=La,Pr,Nd,Pm,Sm,Eu, Tb,Dy,Ho,Er,Tm,Yb,Lu)几何结构和磁性研究[J].南京师大学报(自然科学版),2013,36(04):67.
　Guo Xiaojian,Chen Xuan,Deng Kaiming,et al.Geometric and Magnetic Properties of Exohedral Lanthanide Stannaspherenes MSn12(M=La,Pr,Nd,Pm,Sm, Eu,Tb,Dy,Ho,Er,Tm,Yb,Lu)[J].Journal of Nanjing Normal University(Natural Science Edition),2013,36(04):67.
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镧系金属锡球烯MSn12(M=La,Pr,Nd,Pm,Sm,Eu, Tb,Dy,Ho,Er,Tm,Yb,Lu)几何结构和磁性研究
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第36卷
期数:
2013年04期
页码:
67
栏目:
物理学
出版日期:
2013-12-31

文章信息/Info

Title:
Geometric and Magnetic Properties of Exohedral Lanthanide Stannaspherenes MSn12(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
(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)
Author(s):
Guo Xiaojian1; 2; Chen Xuan2; 3; Deng Kaiming2; Liu Yuzhen2; Yuan Yongbo2; Xiao Chuanyun2
(1.Basic Department,Jinling Institute of Technology,Nanjing 211169,China) (2.School of Science,Nanjing University of Science and Technology,Nanjing 210094,China) (3.School of Science,PLA University of Science and Technology,Nanjing 211101,China)
关键词:
几何结构; 磁性; 密度泛函理论
Keywords:
geometric structure; magnetic properties; density functional theory
分类号:
O469
文献标志码:
A
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Ih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0～7 μB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.
Abstract:
The geometric and magnetic properties of the MSn12(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 MSn12(M=La,Pr,Nd,Pm,Sm,Eu,Tb,Dy,Ho,Er,Tm,Yb)with C3v symmetry and the endohedral stannaspherene Lu@Sn12 with Ih symmetry are the most stable structures.Moreover,it is found that the magnetic moment of MSn12 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 NdSn12 and PrSn12 also can be tuned by the external electric field.

参考文献/References:

[1] Cui L F,Huang X,Wang L M,et al.Sn2-12:stannaspherene[J].Journal of American Chemical Society,2006,128:8 390-8 391.
[2]Vijay Kumara,Yoshiyuki Kawazoe.Metal-encapsulated icosahedral superatoms of germanium and tin with large gaps:Zn@Ge12 and Cd@Sn12[J].Applied Physics Letters,2002,80:859-861.
[3]Cui L F,Huang X,Wang L M,et al.Endohedral stannaspherenes M@Sn-12:a rich class of stable molecular cage clusters[J].Angewandte Chemie International Edition,2007,46:742-745.
[4]Hao S G,Zhou G,Duan W H,et al.Tremendous spin-splitting effects in open boron nitride nanotubes:application to nanoscale spintronic devices[J].Journal of American Chemical Society,2006,128:8 453-8 458.
[5]Kan E J,Li Z Y,Yang J L,et al.Will zigzag graphene nanoribbon turn to half metal under electric field?[J].Applied Physics Letters,2007,91,243116-1-243116-3.
[6]Chen X,Deng K M,Liu Y Z,et al.The geometric,optical,and magnetic properties of the endohedral stannaspherenes M@Sn12(M=Ti,V,Cr,Mn,Fe,Co,Ni)[J].Journal of Chemical Physics,2008,129:094301-1-094301-5.
[7]陈宣,袁勇波,邓开明,等.MnxSny(x=2,3,4; y=18,24,30)团簇几何结构的密度泛函研究[J].物理学报,2012,61:083601-1-083601-6.
[8]Soulen Jr R J,Byers J M,Osofsky M S,et al.Measuring the spin polarization of a metal with a superconducting point contact[J].Science,1998,282:85-88.

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备注/Memo

备注/Memo:
收稿日期:2013-08-13.
基金项目: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).
通讯联系人:郭小建,讲师,研究方向:纳米材料物性.E-mail:guoxiaojian@jit.edu.cn
更新日期/Last Update: 2013-12-30