Institute of Applied Physics, National Chengchi University, 116 Taipei City, Taiwan.
Phys Chem Chem Phys. 2011 Mar 7;13(9):3925-31. doi: 10.1039/c0cp01569e. Epub 2011 Jan 6.
The structural and electronic properties of a hybrid of an armchair graphene nanotube and a zigzag graphene nanoribbon are investigated by first-principles spin-polarized calculations. These properties strongly depend either on the nanotube location or on the spin orientation. The interlayer spacing, the transverse distance from the center of the ribbon and the stacking configuration affect the electronic structures. The antiferromagnetic configuration has a lower total energy than the ferromagnetic one. The interlayer atomic interactions between the two subsystems would change the low energy dispersions, open subband spacings, and induce more band-edge states. Moreover, such interactions create an energy gap and break the spin degeneracy in the antiferromagnetic configuration. The band-edge-state energies are sensitive to the nanotube location.
通过第一性原理自旋极化计算研究了扶手椅型石墨烯纳米管和锯齿型石墨烯纳米带的混合物的结构和电子性质。这些性质强烈依赖于纳米管的位置或自旋方向。层间间距、带中心的横向距离和堆叠构型会影响电子结构。反铁磁构型的总能量低于铁磁构型。两个子系统之间的层间原子相互作用会改变低能色散、打开子带间隔，并诱导更多的能带边缘态。此外，这种相互作用会在反铁磁构型中产生能隙并破坏自旋简并。能带边缘态的能量对纳米管的位置很敏感。
