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.