Open AccessAdatom Defect Induced Spin Polarization of Asymmetric Structures
Author(s) -
Wang Jia,
Liu Xuhui,
Wang Chunxu,
Zhang Wanyi,
Qin Zhengkun
Publication year - 2022
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.202100208
Subject(s) - spintronics , spin polarization , electron , polarization (electrochemistry) , nanomaterials , electronic structure , ground state , condensed matter physics , materials science , spin states , chemistry , chemical physics , molecular physics , nanotechnology , atomic physics , physics , ferromagnetism , quantum mechanics
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 adatom on C 30 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.