• Chinese Physics B
  • Vol. 29, Issue 9, (2020)
Hui Wang1、†, Ze-Yu Zhang1, Xiao-Wu Cai2, Zi-Han Liu1, Yong-Xiang Zhang1、3, Zhen-Long Lv1, Wei-Wei Ju1, Hui-Hui Liu1, Tong-Wei Li1, Gang Liu1, Hai-Sheng Li1, Hai-Tao Yan1, and Min Feng4
Author Affiliations
  • 1Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics Engineering, Henan University of Science and Technology, Luoyang 47023, China
  • 2First High School of Luoyang City, Luoyang 471001, China
  • 3Institute of Microelectronics of Chinese Academy of Sciences, Beijing 100029, China
  • 4School of Physics, Nankai University, Tianjin 300071, China
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    DOI: 10.1088/1674-1056/ab9613 Cite this Article
    Hui Wang, Ze-Yu Zhang, Xiao-Wu Cai, Zi-Han Liu, Yong-Xiang Zhang, Zhen-Long Lv, Wei-Wei Ju, Hui-Hui Liu, Tong-Wei Li, Gang Liu, Hai-Sheng Li, Hai-Tao Yan, Min Feng. Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations[J]. Chinese Physics B, 2020, 29(9): Copy Citation Text show less

    Abstract

    Up to now, at least 806 carbon allotropes have been proposed theoretically. Three interesting carbon allotropes (named Pbam-32, P6/mmm, and I4ˉ3d) were recently uncovered based on a random sampling strategy combined with space group and graph theory. The calculation results show that they are superhard and remarkably stable compared with previously proposed metastable phases. This indicates that they are likely to be synthesized in experiment. We use the factor group analysis method to analyze their Γ -point vibrational modes. Owing to their large number of atoms in primitive unit cells (32 atoms in Pbam-32, 36 atoms in P6/mmm, and 94 atoms in I4ˉ3d), they have many Raman- and infrared-active modes. There are 48 Raman-active modes and 37 infrared-active modes in Pbam-32, 24 Raman-active modes and 14 infrared-active modes in P6/mmm, and 34 Raman-active modes and 35 Raman- and infrared-active modes in I4ˉ3d. Their calculated Raman spectra can be divided into middle frequency range from 600 cm-1 to 1150 cm-1 and high frequency range above 1150 cm-1. Their largest infrared intensities are 0.82, 0.77, and 0.70 (D/?)2/amu for Pbam, P6/mmm, and I4ˉ3d, respectively. Our calculated results provide an insight into the lattice vibrational spectra of these sp3 carbon allotropes and suggest that the middle frequency Raman shift and infrared spectrum may play a key role in identifying newly proposed carbon allotropes.
    Hui Wang, Ze-Yu Zhang, Xiao-Wu Cai, Zi-Han Liu, Yong-Xiang Zhang, Zhen-Long Lv, Wei-Wei Ju, Hui-Hui Liu, Tong-Wei Li, Gang Liu, Hai-Sheng Li, Hai-Tao Yan, Min Feng. Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations[J]. Chinese Physics B, 2020, 29(9):
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