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

• 作者: Gang Liu Hai-Sheng Li Hai-Tao Yan Hui Wang Hui-Hui Liu Min Feng Tong-Wei Li Wei-Wei Ju Xiao-Wu Cai Yong-Xiang Zhang Ze-Yu Zhang Zhen-Long Lv Zi-Han Liu
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2020,（9）
• 所属期刊栏目: ATOMIC AND MOLECULAR PHYSICS
• 页码范围: 346-355
• 页数: 10页
• 语种: 英文
• DOI: 10.1088/1674-1056/ab9613

摘要

Up to now,at least 806 carbon allotropes have been proposed theoretically.Three interesting carbon allotropes (named Pbam-32,P6/mmm,and I4-3d) 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 I4-3d),they have many Raman-and infraredactive 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 I4-3d.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/(A))2/amu for Pbam,P6/mmm,and I4-3d,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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	Hui Wang		1	0	0.0	0.0
2	Ze-Yu Zhang		1	0	0.0	0.0
3	Xiao-Wu Cai		1	0	0.0	0.0
4	Zi-Han Liu		1	0	0.0	0.0
5	Yong-Xiang Zhang		1	0	0.0	0.0
6	Zhen-Long Lv		1	0	0.0	0.0
7	Wei-Wei Ju		1	0	0.0	0.0
8	Hui-Hui Liu		1	0	0.0	0.0
9	Tong-Wei Li		1	0	0.0	0.0
10	Gang Liu		1	0	0.0	0.0
11	Hai-Sheng Li		1	0	0.0	0.0
12	Hai-Tao Yan		1	0	0.0	0.0
13	Min Feng		1	0	0.0	0.0