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

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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 E-mail:sunjin@ahu.edu.cn
  • 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)

Abstract:

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

MSC2000: 

  • O641