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

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【作者】 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

【Author】 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;Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics Engineering,Henan University of Science and Technology;First High School of Luoyang City;Institute of Microelectronics of Chinese Academy of Sciences;School of Physics, Nankai University;

【通讯作者】 王翚;冯敏;

【机构】 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics Engineering,Henan University of Science and TechnologyFirst High School of Luoyang CityInstitute of Microelectronics of Chinese Academy of SciencesSchool of Physics, Nankai University

【摘要】 Up to now,at least 806 carbon allotropes have been proposed theoretically.Three interesting carbon allotropes(named Pbam-32,P6/mmm,and ■) 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 ■),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 ■.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 ■,respectively.Our calculated results provide an insight into the lattice vibrational spectra of these spa carbon allotropes and suggest that the middle frequency Raman shift and infrared spectrum may play a key role in identifying newly proposed carbon allotropes.

【Abstract】 Up to now,at least 806 carbon allotropes have been proposed theoretically.Three interesting carbon allotropes(named Pbam-32,P6/mmm,and ■) 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 ■),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 ■.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 ■,respectively.Our calculated results provide an insight into the lattice vibrational spectra of these spa carbon allotropes and suggest that the middle frequency Raman shift and infrared spectrum may play a key role in identifying newly proposed carbon allotropes.

【基金】 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);the Henan Provincial Major Scientific and Technological Projects,China(Grant No. 182102210289)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2020年09期
  • 【分类号】O613.71;O657.3
  • 【下载频次】10
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