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| First-principles investigation in the Raman and infrared spectra of sp(3) carbon allotropes | |
| Bai, Y; Zhao, XY; Li, TW; Lv, ZL; Lv, SJ; Han, H; Yin, YF; Wang, H; hanhanfudan@gmail.com; nkxirainbow@gmail.com | |
| 2014 | |
| Source Publication | CARBON
 |
| ISSN | 0008-6223 |
| Volume | 78Pages:70—78 |
| Abstract | 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. |
| Keyword | Vibrational Properties Graphene Graphite Spectroscopy Scattering Crystal Diamond Intensity Nanotubes Phase |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000341463900008 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/14142 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Corresponding Author | hanhanfudan@gmail.com; nkxirainbow@gmail.com |
| Recommended Citation GB/T 7714 | Bai, Y,Zhao, XY,Li, TW,et al. First-principles investigation in the Raman and infrared spectra of sp(3) carbon allotropes[J]. CARBON,2014,78:70—78. |
| APA | Bai, Y.,Zhao, XY.,Li, TW.,Lv, ZL.,Lv, SJ.,...&nkxirainbow@gmail.com.(2014).First-principles investigation in the Raman and infrared spectra of sp(3) carbon allotropes.CARBON,78,70—78. |
| MLA | Bai, Y,et al."First-principles investigation in the Raman and infrared spectra of sp(3) carbon allotropes".CARBON 78(2014):70—78. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| First-principles inv（2401KB） | 开放获取 | CC BY-NC-SA | View Download | |||
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