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M_2Sn_(17)(M=Ni,Mn)及其阴离子的几何结构、电子结构和磁性的计算研究 被引量:2

Geometric structures, electronic properties, and magnetism of M_2Sn_(17)(M=Ni,Mn)and their anions
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摘要 采用密度泛函理论(density functional theory,DFT)中的广义梯度近似(generalized gradient approximation,GGA)对Ni2Sn17,Mn2Sn17,[Ni2Sn17]4-和[Mn2Sn17]2-三种同分异构体的几何结构、电子结构和磁性进行了研究.发现:在三种同分异构体中,D2d结构的Ni2Sn17,Mn2Sn17,[Ni2Sn17]4-和[Mn2Sn17]2-最为稳定.磁性研究表明:中性团簇Ni2Sn17的D2d结构和D4d结构出现了自旋分裂能级,分别带有4μB和2μB的磁矩.其中,Ni原子与Sn原子之间存在弱的铁磁相互作用.而D4h结构磁矩为零.另一方面,对于中性团簇Mn2Sn17,三种结构都有磁矩,大小分别是2μB,6μB和2μB.其中,Mn原子与Sn原子之间,D2d结构存在弱的反铁磁相互作用而D4h结构主要是弱的铁磁相互作用.D4d结构中的Mn与Sn之间既有弱的铁磁又有弱的反铁磁相互作用.对于两种团簇的负离子[Ni2Sn17]4-和[Mn2Sn17]2-,三种结构都是闭壳层结构,体现为非磁性. The geometric structures and magnetism of the three probable isomers for Ni2Sn 17 ,Mn2Sn 17 ,[Ni2Sn 17 ]^ 4- and [Mn2Sn 17 ]^ 2- have been studied using the generalized gradient approximation based on density functional theory. It was found that the D 2d structures of Ni2Sn 17 ,Mn2Sn 17 ,[Ni2Sn 17 ]^ 4- and [Mn2Sn 17 ]^ 2- are the most stable structures among the three possible isomers. The study shows that the D 2d structure and the D 4d structure of Ni2Sn 17 have spin-splitting, leading to the magnetic moment 4μB and 2μB, respectively, and there is weak ferromagnetic interaction between the Ni and Sn atoms for the D 2d structure and the D 4d structure. However, there is no magnetic moment in the D 4h structure. On the other hand, the D 2d , D 4d , and D 4h Mn2Sn 17 have 2μB,6μB and 2μB magnetic moments, respectively. It is interesting that there is weak antiferromagnetic interaction and weak ferromagnetic interaction between Mn and Sn atoms for the D 2d and D 4h structures, respectively, while there is not only weak ferromagnetic interaction but also weak antiferromagnetic interaction between Mn and Sn atoms in the D 4d structure. Finally, It is worth noting that all their anion counterparts of [Ni2Sn 17 ]^ 4- and [Mn2Sn 17 ]^ 2- have closed electronic configurations, showing no magnetic moment.
出处 《物理学报》 SCIE EI CAS CSCD 北大核心 2007年第9期5216-5220,共5页 Acta Physica Sinica
基金 国家自然科学基金(批准号:10174039) 江苏省自然科学基金(批准号:BK2002099 BK2006204) 江苏省研究生培养创新基金(2006)资助的课题.~~
关键词 Ni2Sn17 Mn2Sn17 几何结构 电子结构和磁性 密度泛函理论 Ni2Sn17 , Mn2Sn17 , geometric structures, electronic structures and magnetism, DFT
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参考文献27

  • 1Kroto H W,Heath J R,O'Brien S C,Curl R F,Smalley R E 1985 Nature 318 162
  • 2King R B,Silaghi-Dumitrescu I,Lupan A.2005 Inorg.Chem.44 3579
  • 3Cui L F,Huang X,Wang L M,Zubarev D Y,Boldyrev A I,Li J,Wang L S.2006 J.Am.Chem.Soc.128 8390
  • 4Kumar V,Kawazoe Y.2001 Phys.Rev.Lett.87 45503
  • 5Kumar V,Majumder C,Kawazoe Y.2002 Chem.Phys.Lett.363 319
  • 6Kumar V,Kawazoe Y.2002 Phys.Rev.Lett.88 235504
  • 7Kumar V,Kawazoe Y.2002 Appl.Phys.Lett.80 859
  • 8Kumar V,Kawazoe Y.2003 Appl.Phys.Lett.83 2677
  • 9Hiura H,Miyazaki T,Kanayama T.2001 Phys.Rev.Lett.86 1733
  • 10Kumar V,Kawazoe Y.2002 Phys.Rev.B 65 73404

二级参考文献29

  • 1Taylor R,Hare J P,Abdul S et al 1990 Chem.Soc.Chem.Comm 14 23
  • 2Johnson R D,Meijer G,Salem J R et al 1991 J.Am.Chem.Soc.113 3619
  • 3Ettl R,Chao I,Diederich F,Whetten R L 1991 Nature 353 149
  • 4Diederich F,Whetten R L 1992 Acc.Chem.Res 25 119
  • 5Kikuchi K,Nakahara N,Wakabayashi T et al 1992 Nature 357 142
  • 6Taylar R,Langley G J,Avent A G et al 1993 J.Chem.Soc.Perkin Trans.2 1029
  • 7Dennis T J S,Kai T,Tomiyama T et al 1998 Chem.Commun.619
  • 8Tagmatarchis N,Avent A G,Prassides K et al 1999 Chem.Comm 10 23
  • 9Nagase S,Kobayshi K,Akasaka T 1999 Theo.Chem.461 97,Shigeru N J 2001 Mol.Graphics.Model.19.2
  • 10Wan T S M,Zhang H W,Nakane T et al 1998 J.Am.Chem.Soc.120 6896

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