Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (3): 439-445.doi: 10.3866/PKU.WHXB201401141


Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons

SUN Jin1, LIANGWan-Zhen2   

  1. 1 School of Physics and Materials Science, Anhui University, Hefei 230039, P. R. China;
    2 Department of Chemistry, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
  • Received:2013-10-09 Revised:2014-01-14 Published:2014-02-27
  • Contact: SUN Jin
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21103001) and Research Fund for the Doctoral Programof Higher Education of China (20113401120004)


We investigated the ground and excited state electronic properties of finite length zigzag graphene nanoribbons, using time-dependent density functional theory. The ground state of short graphene nanoribbons with eight Hatoms on their armchair edges (8-ZGNR) is diamagnetic, and antiferromagnetismcan be exhibited with increasing the length of nanoribbons. The antiferromagnetismand half-metallicity can also be shown when a static field is added. When a laser pulse is applied in the excited state, the induced electrons can move and change with the laser pulse. There exist some differences between α- and β-spin electrons. α-Spin electrons can be induced, and showinduced charge density more readily. β-Spin electrons can escape the external field control, and show non-adiabatic properties more readily.

Key words: Graphene nanoribbon, Time-dependent density functional theory, Spin density;, Induce density, Laser external field