Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes
文献类型：期刊论文
| 作者 | Gao B(高斌); Wu ZY(吴自玉) ; Gao, B; Wu, ZY; Agren, H; Luo, Y
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| 刊名 | JOURNAL OF CHEMICAL PHYSICS
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| 出版日期 | 2009 |
| 卷号 | 131期号:3页码:34704 |
| 关键词 | carbon nanotubes chirality density functional theory electronic structure XANES |
| 通讯作者 | [Gao, Bin ; Wu, ZiYu] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China ; [Gao, Bin ; Agren, Hans ; Luo, Yi] Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, SE-10691 Stockholm, Sweden ; [Gao, Bin] Univ Tromso, Dept Chem, CTCC, N-9037 Tromso, Norway |
| 英文摘要 | The lack of good understanding on the electronic structure of individual carbon nanotubes severely limited the applications of carbon nanotubes. By employing density functional theory in combination with the equivalent core hole approximation, we are able to provide near edge x-ray absorption fine structure (NEXAFS) spectra of all possible single walled carbon nanotubes (SWCNTs) with diameters below 1.45 nm. It is shown that the pi(*) absorption edges in NEXAFS spectra of SWCNTs are converged already at the length of 3 nm, while a good description of the full spectra can only be obtained after 7 nm. A recent high resolution experimental spectrum of a bundle of SWCNTs with diameters 1.37 +/- 0.08 nm has been successfully assigned by the calculations. Noticeable chirality and diameter dependence have been identified for the simulated NEXAFS spectra. The collection of calculated spectra serves as a useful reference for experimental identification of individual carbon nanotubes. |
| 学科主题 | Physics |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 原文出处 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000268206800050 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/240573]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_粒子天体物理中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Gao B,Wu ZY,Gao, B,et al. Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(3):34704. |
| APA | 高斌,吴自玉,Gao, B,Wu, ZY,Agren, H,&Luo, Y.(2009).Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes.JOURNAL OF CHEMICAL PHYSICS,131(3),34704. |
| MLA | 高斌,et al."Chirality and diameter dependent x-ray absorption of single walled carbon nanotubes".JOURNAL OF CHEMICAL PHYSICS 131.3(2009):34704. |
入库方式： OAI收割
来源：高能物理研究所
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