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Acta Phys. Chim. Sin.  2014, Vol. 30 Issue (3): 439-445    DOI: 10.3866/PKU.WHXB201401141
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons
SUN Jin1, LIANGWan-Zhen2
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
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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 wordsGraphene nanoribbon      Time-dependent density functional theory      Spin density;      Induce density      Laser external field     
Received: 09 October 2013      Published: 14 January 2014
MSC2000:  O641  
Fund:  

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)

Corresponding Authors: SUN Jin     E-mail: sunjin@ahu.edu.cn
Cite this article:

SUN Jin, LIANGWan-Zhen. Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons. Acta Phys. Chim. Sin., 2014, 30(3): 439-445.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201401141     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2014/V30/I3/439

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