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

Corresponding Author:[email protected]

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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.
27 Aug 2021Submitted to International Journal of Quantum Chemistry
28 Aug 2021Submission Checks Completed
28 Aug 2021Assigned to Editor
01 Sep 2021Reviewer(s) Assigned
Feb 2022Published in ChemistryOpen volume 11 issue 2. 10.1002/open.202100208