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Adatom defect induced spin polarization of asymmetric structures
  • +2
  • Jia Wang,
  • Xuhui Liu,
  • Chunxu Wang,
  • Wanyi Zhang,
  • Zhengkun Qin
Jia Wang
Jilin Normal University
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Xuhui Liu
Jilin Normal University
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Chunxu Wang
Jilin Normal University
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Wanyi Zhang
Jilin Normal University
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Zhengkun Qin
Jilin Normal University
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Abstract

The spin polarization of carbon nanomaterials is crucial to design spintronic devices. In this paper, the first-principles is used to study the electronic properties of two defect asymmetric structures, Cap-(9, 0)-Def [6, 6] and Cap-(9, 0)-Def [5, 6]. We found that the ground state of Cap-(9, 0)-Def [6, 6] is sextet and the ground state of Cap-(9, 0)-Def [5, 6] is quartet, and the former has a lower energy. In addition, compared with Cap-(9, 0) CNTs, the C adatoms on C30 causes spin polarization phenomenon and Cap- (9, 0)-Def [6, 6] has more spin electrons than Cap-(9, 0)-Def [5, 6] structure. Moreover, different adsorb defects reveal different electron accumulation. This finding shows that spin polarization of the asymmetric structure can be adjusted by introducing adatom defects.

Peer review status:UNDER REVIEW

27 Aug 2021Submitted to International Journal of Quantum Chemistry
28 Aug 2021Assigned to Editor
28 Aug 2021Submission Checks Completed
01 Sep 2021Reviewer(s) Assigned