Vibrational properties and Raman spectra of different edge graphene nanoribbons,studied by first-principles calculations |
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Authors: | Ting Hu Jian Zhou Jinming Dong |
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Affiliation: | 1. Group of Computational Condensed Matter Physics, National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, PR China;2. Department of Materials Science and Engineering, Nanjing University, Nanjing 210093, PR China |
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Abstract: | 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. |
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Keywords: | Vibrational property Graphene nanoribbon Polarized Raman spectrum First-principles calculation |
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