Polarized Vibrational Infrared Absorption of Graphene Nanoribbons

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• 作者：Guangfu Luo ; Hong Li ; Lu Wang ; Lin Lai ; Jing Zhou ; Rui Qin ; Jing Lu ; Wai-Ning Mei ; Zhengxiang Gao
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：April 22, 2010
• 年：2010
• 卷：114
• 期：15
• 页码：6959-6965
• 全文大小：521K
• 年卷期：v.114,no.15(April 22, 2010)
• ISSN：1932-7455

文摘

We present for the first time the linearly polarized vibrational infrared spectra of edge-hydrogenated armchair and zigzag graphene nanoribbons (GNRs) through first-principles calculations. We find that there exists a prominent and width-insensitive peak in both GNRs for out-of-plane polarization, which can be used as a benchmark in measurements. In the major absorption regions of all polarizations, we observe noticeable differences between the two GNR types. In armchair GNRs, the spectra for in-plane polarization oscillate with the ribbon width, while in zigzag GNRs the dispersion relationship bears close resemblance with that of graphene. We also discover a special peak that reflects the mirror symmetry between the two edges of zigzag GNRs. Finally, the quenching of magnetism and oxygen-passivation are revealed to remarkably influence the infrared spectra. Our work provides a new insight into GNR fundamental property and is expected to help confront the current problem of edge structure and magnetism identification of GNRs.