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首页> 外文期刊>Physica, B. Condensed Matter >First-principles calculation of vibrational Raman spectra of tetrahedral amorphous carbon
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First-principles calculation of vibrational Raman spectra of tetrahedral amorphous carbon

机译：四面体无定形碳振动拉曼光谱的第一性原理计算

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The nonresonant vibrational Raman spectra of tetrahedral amorphous carbon are calculated from first principles. The structural model was generated using Car-Parinello molecular dynamics, the vibrational modes are determined using the linear response approach and Raman tensors are calculated using the finite electric field method. Our theoretical visible and reduced Raman spectra show an overall good agreement with experimental spectra, and better than previous calculated results. The analysis in terms of atomic vibrations shows that the Raman spectrum mainly comes from sp(2) contribution, G peak is due to the stretching vibration of any pair of sp(2) atoms and only a small sp(3) contribution can be noticed. The differences between peak intensities of reduced theoretical and experimental results mainly come from defects and the high sp(3) content in our simulated structure.
机译：根据第一原理计算四面体无定形碳的非共振振动拉曼光谱。使用Car-Parinello分子动力学生成结构模型，使用线性响应方法确定振动模式，并使用有限电场方法计算拉曼张量。我们的理论上可见的和还原的拉曼光谱显示出与实验光谱的总体良好一致性，并且比以前的计算结果更好。原子振动方面的分析表明，拉曼光谱主要来自sp（2）贡献，G峰是由于任何一对sp（2）原子的拉伸振动引起的，只有很小的sp（3）贡献可以注意到。理论和实验结果减少的峰强度之间的差异主要来自缺陷和我们模拟结构中sp（3）含量高。

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