Vibrational properties and Raman spectra of different edge graphene nanoribbons, studied by first-principles calculations

被引：13
作者：
Hu, Ting [1 ,2 ]
Zhou, Jian [3 ]
Dong, Jinming [1 ,2 ]
机构：
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Grp Computat Condensed Matter Phys, Nanjing 210093, Jiangsu, Peoples R China
[2] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China
[3] Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China
来源：
PHYSICS LETTERS A | 2013年 / 377卷 / 05期
关键词：
Vibrational property; Graphene nanoribbon; Polarized Raman spectrum; First-principles calculation; MOLECULAR-DYNAMICS; SPECTROSCOPY; GRAPHITE; STABILITY; METALS;
D O I：
10.1016/j.physleta.2012.11.053
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The vibrational properties and Raman spectra of graphene nanoribbons with six different edges have been studied by using the first-principles calculations. It is found that edge reconstruction leads to the emergence of localized vibrational modes and new topological defect modes, making the different edges identified by polarized Raman spectra. The radial breathing-like modes are found to be independent of the edge structures, while the G-band-related modes are affected by different edge structures. Our results suggest that the polarized Raman spectrum could be a powerful experimental tool for distinguishing the GNRs with different edge structures due to their different vibrational properties. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：399 / 404
页数：6
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