Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 15, Pages 6959-6965Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp912000x
Keywords
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Funding
- NSFC [10774003, 10474123, 10434010, 90626223, 20731162012]
- MOST of China [2007CB936200]
- MOE of China
- National Foundation for Fostering Talents of Basic Science [J0630311]
- Nebraska Research Initiative of U.S.A [4132050400]
- China Scholarship Council
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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.
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