CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Defect Induced Electronic Structure of Uranofullerene
Dai, Xing; Cheng, Cheng(程诚); Zhang, Wei(张伟); Xin, Minsi; Huai, Ping(怀平); Zhang, Ruiqin; Wang, Zhigang
AbstractThe interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U-2@C-60 to predict the associated structure and electronic properties of U-2@C-61 based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U-2@C-61 is nonet spin in contrast to the septet of U-2@C-60. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes.
Indexed BySCI
Funding Project应物所项目组
WOS IDWOS:000315328900004
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Document Type期刊论文
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GB/T 7714
Dai, Xing,Cheng, Cheng,Zhang, Wei,et al. Defect Induced Electronic Structure of Uranofullerene[J]. SCIENTIFIC REPORTS,2013,3.
APA Dai, Xing.,Cheng, Cheng.,Zhang, Wei.,Xin, Minsi.,Huai, Ping.,...&Wang, Zhigang.(2013).Defect Induced Electronic Structure of Uranofullerene.SCIENTIFIC REPORTS,3.
MLA Dai, Xing,et al."Defect Induced Electronic Structure of Uranofullerene".SCIENTIFIC REPORTS 3(2013).
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