Knowledge Management System Of Institute of metal research，CAS
| Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study | |
| Shen, W; Li, F; Liu, C; Yin, LC; Yin, LC (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. | |
| 2016-10-01 | |
| Source Publication | NEW CARBON MATERIALS
 |
| ISSN | 1007-8827 |
| Volume | 31Issue:5Pages:525-531 |
| Abstract | The energetic of the change in the chirality of single-wall carbon nanotubes (SWCNTs) during epitaxial growth from (n, m) to (n +/-Delta, m Delta) (Delta=1, 2) was investigated by density functional theory calculations. The calculated energies for changing the chirality of different SWCNTs show a nearly linear decrease with decreasing tube diameter. In the case of Delta=1, more energy input is needed for near armchair (nAC) SWCNTs to change their chiralities than those for near zigzag (nZZ) SWCNTs with comparable diameters, due to the larger formation energies of pentagon-heptagon defects (5,7-defects) introduced in the nAC-SWCNTs. These larger formation energies for the nAC-SWCNTs come from the larger angles between the orientation of a 5,7-defect and the tube axis than those for nZZ-SWCNTs. The topological connection of two adjacent 5,7-defects, which is indispensable for changing the chirality during growth in the case of Delta=2, is found to be energetically most stable. The energies needed to change chirality in the case of Delta=2 are calculated to be less than twice those in the case of Delta=1 for SWCNTs with comparable diameters. These results may help us understand the change in chirality during the epitaxial growth of SWCNTs and guide the future synthesis of SWCNTs with a single-chirality |
| description.department | [shen wei ; li feng ; liu chang ; yin li-chang] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china |
| Keyword | Single-walled Carbon Nanotube Chirality-changed Pentagon-heptagon Defect Epitaxial Growth Density Functional Theory |
| Subject Area | Materials Science, Multidisciplinary |
| Funding Organization | National Natural Science Foundation of China [51272257, 51202255, 51472249] |
| Indexed By | sci |
| Language | 英语 |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/76242 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Yin, LC (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. |
| Recommended Citation GB/T 7714 | Shen, W,Li, F,Liu, C,et al. Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study[J]. NEW CARBON MATERIALS,2016,31(5):525-531. |
| APA | Shen, W,Li, F,Liu, C,Yin, LC,&Yin, LC .(2016).Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study.NEW CARBON MATERIALS,31(5),525-531. |
| MLA | Shen, W,et al."Changing the chirality of single-wall carbon nanotubes during epitaxial growth: A density functional theory study".NEW CARBON MATERIALS 31.5(2016):525-531. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment