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

doi:10.1088/1674-1056/ab9613

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.

Keywords: Raman and infrared spectra carbon allotrope first-principles calculation

Received: 31 March 2020
Revised: 20 May 2020
Accepted manuscript online: 25 May 2020

PACS:	36.20.Ng	(Vibrational and rotational structure, infrared and Raman spectra)
	81.05.U-	(Carbon/carbon-based materials)
	63.20.dk	(First-principles theory)

Fund: 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).

Corresponding Authors: Hui Wang, Min Feng
E-mail: nkxirainbow@gmail.com;nkfm@nankai.edu.cn

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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 2020 Chin. Phys. B 29 093601

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

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