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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2014,Vol.30>> Issue(3)>> 439-445     doi: 10.3866/PKU.WHXB201401141         中文摘要
 !E ICAL 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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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.



Keywords: Graphene nanoribbon   Time-dependent density functional theory   Spin density;   Induce density   Laser external field  
Received: 2013-10-09 Accepted: 2014-01-14 Publication Date (Web): 2014-01-14
Corresponding Authors: SUN Jin Email: sunjin@ahu.edu.cn

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)

Cite this article: SUN Jin, LIANGWan-Zhen. Effects of External Field and Nanoribbon Length on the Electronic Structure and Properties of Graphene Nanoribbons[J]. Acta Phys. -Chim. Sin., 2014,30 (3): 439-445.    doi: 10.3866/PKU.WHXB201401141

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