First-principles investigation in the Raman and infrared spectra of sp3 carbon allotropes
First-principles investigation in the Raman and infrared spectra of sp3 carbon allotropes
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sp(3)碳同素异形体拉曼光谱和红外光谱的第一性原理研究
DOI：
10.1016/j.carbon.2014.06.050
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发表时间：
2014-11-01
期刊：
影响因子：
10.9
通讯作者：
Wang, Hui
中科院分区：
文献类型：
--
作者：
Bai, Ying;Zhao, Xiaoyan;Wang, Hui
利用密度泛函理论计算了Bct-C4、c -碳、f -碳、m -碳、o -碳、p -碳、T12、w -碳、x -碳和z -碳的拉曼和红外强度，得到了两个新发现。首先，它们的拉曼峰分布在600 ~ 1150 cm（-1）和1150 ~ 1450 cm（-1）两个区域。由于金刚石和石墨的拉曼峰均在1300 cm（-1）以上，因此在实验中应特别注意600 ~ 1150 cm（-1）之间的拉曼峰。其次，与金刚石不同的是，这些新提出的结构都具有红外活性模式。这表明红外光谱可以为冷压缩石墨的晶体结构提供有价值的信息。(C) 2014 Elsevier Ltd.版权所有。
The Raman and infrared intensities of Bct-C4, C-carbon, F-carbon, M-carbon, O-carbon, P-carbon, T12, W-carbon, X-carbon and Z-carbon are calculated based on the density-functional theory and two discoveries are found. Firstly, their Raman peaks are distributed into two regions: from 600 to 1150 cm(-1) and from 1150 to 1450 cm(-1). As the Raman peaks of diamond and graphite are above 1300 cm(-1), great attention should be paid between 600 and 1150 cm(-1) in experiments. Secondly, differently from diamond, all of these newly proposed structures have infrared active modes. This suggests that infrared spectrum may give valuable information about the crystal structure of cold-compressed graphite. (C) 2014 Elsevier Ltd. All rights reserved.