Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China.
J Am Chem Soc. 2009 Dec 16;131(49):17919-25. doi: 10.1021/ja907212g.
On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of the opening. A partially open armchair CNT is converted from a metal to a semiconductor and then to a spin-polarized semiconductor by increasing the length of the opening on the wall. Spin-polarized states become increasingly more stable than nonmagnetic states as the length of the opening is further increased. In addition, external electric fields or chemical modifications are usable to control the electronic and magnetic properties of the system. We show that half-metallicity may be achieved and the spin current may be controlled by external electric fields or by asymmetric functionalization of the edges of the opening. Our findings suggest that partially open CNTs may offer unique opportunities for the future development of nanoscale electronics and spintronics.
基于自旋极化密度泛函理论计算，我们证明了最近实验中观察到的部分开放碳纳米管（CNT）具有丰富的电子和磁性质，这些性质取决于开放的程度。通过增加壁上开口的长度，部分开放的扶手椅 CNT 从金属转变为半导体，然后转变为自旋极化半导体。随着开口长度的进一步增加，自旋极化态比非磁性态更加稳定。此外，外部电场或化学修饰可用于控制系统的电子和磁性质。我们表明，可以通过外部电场或通过开口边缘的不对称功能化来实现半金属性并控制自旋电流。我们的研究结果表明，部分开放的 CNT 可能为未来纳米电子学和自旋电子学的发展提供独特的机会。
