Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

doi:10.1088/1674-1056/ab9613

中国物理B ›› 2020, Vol. 29 ›› Issue (9): 93601-093601.doi: 10.1088/1674-1056/ab9613

Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

1 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics Engineering, Henan University of Science and Technology, Luoyang 471023, China;
2 First High School of Luoyang City, Luoyang 471001, China;
3 Institute of Microelectronics of Chinese Academy of Sciences, Beijing 100029, China;
4 School of Physics, Nankai University, Tianjin 300071, China

收稿日期:2020-03-31 修回日期:2020-05-20 接受日期:2020-05-25 出版日期:2020-09-05 发布日期:2020-09-05
通讯作者: Hui Wang, Min Feng E-mail:nkxirainbow@gmail.com;nkfm@nankai.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1404111, 11504089, 61874160, 61675064, and 11404098), the Fund for Young Key Teacher of Henan Province, China (Grant No. 2016GGJS-059), and the Henan Provincial Major Scientific and Technological Projects, China (Grant No. 182102210289).

Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

Hui Wang(王翚)¹, Ze-Yu Zhang(张泽宇)¹, Xiao-Wu Cai(蔡小五)², Zi-Han Liu(刘子晗)¹, Yong-Xiang Zhang(张永翔)^1,3, Zhen-Long Lv(吕珍龙)¹, Wei-Wei Ju(琚伟伟)¹, Hui-Hui Liu(刘汇慧)¹, Tong-Wei Li(李同伟)¹, Gang Liu(刘钢)¹, Hai-Sheng Li(李海生)¹, Hai-Tao Yan(闫海涛)¹, Min Feng(冯敏)⁴

1 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics Engineering, Henan University of Science and Technology, Luoyang 471023, China;
2 First High School of Luoyang City, Luoyang 471001, China;
3 Institute of Microelectronics of Chinese Academy of Sciences, Beijing 100029, China;
4 School of Physics, Nankai University, Tianjin 300071, China

Received:2020-03-31 Revised:2020-05-20 Accepted:2020-05-25 Online:2020-09-05 Published:2020-09-05
Contact: Hui Wang, Min Feng E-mail:nkxirainbow@gmail.com;nkfm@nankai.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1404111, 11504089, 61874160, 61675064, and 11404098), the Fund for Young Key Teacher of Henan Province, China (Grant No. 2016GGJS-059), and the Henan Provincial Major Scientific and Technological Projects, China (Grant No. 182102210289).

摘要/Abstract

摘要： Up to now, at least 806 carbon allotropes have been proposed theoretically. Three interesting carbon allotropes (named Pbam-32, P6/mmm, and I43d) 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 I43d), 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 I43d. 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/Å)²/amu for Pbam, P6/mmm, and I43d, 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.

关键词: Raman and infrared spectra, carbon allotrope, first-principles calculation

Abstract: Up to now, at least 806 carbon allotropes have been proposed theoretically. Three interesting carbon allotropes (named Pbam-32, P6/mmm, and I43d) 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 I43d), 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 I43d. 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/Å)²/amu for Pbam, P6/mmm, and I43d, 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.

Key words: Raman and infrared spectra, carbon allotrope, first-principles calculation

中图分类号: (Vibrational and rotational structure, infrared and Raman spectra)

36.20.Ng

81.05.U- (Carbon/carbon-based materials) 63.20.dk (First-principles theory)

王翚, 张泽宇, 蔡小五, 刘子晗, 张永翔, 吕珍龙, 琚伟伟, 刘汇慧, 李同伟, 刘钢, 李海生, 闫海涛, 冯敏. Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations[J]. 中国物理B, 2020, 29(9): 93601-093601.

Hui Wang(王翚), Ze-Yu Zhang(张泽宇), Xiao-Wu Cai(蔡小五), Zi-Han Liu(刘子晗), Yong-Xiang Zhang(张永翔), Zhen-Long Lv(吕珍龙), Wei-Wei Ju(琚伟伟), Hui-Hui Liu(刘汇慧), Tong-Wei Li(李同伟), Gang Liu(刘钢), Hai-Sheng Li(李海生), Hai-Tao Yan(闫海涛), Min Feng(冯敏). Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations[J]. Chin. Phys. B, 2020, 29(9): 93601-093601.

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Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

Raman and infrared spectra of complex low energy tetrahedral carbon allotropes from first-principles calculations

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