Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes
The physical and electronic properties of single-walled carbon nanotubes (SWCNTs) are determined by their chirality. The chirality selection mechanism in SWCNT growth is not fully understood. In this study, the interaction between near-armchair (n,5), where n = 6, 7, 8, and 9, zigzag (9,0), and armc...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Language: | English |
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2013
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| Online Access: | https://hdl.handle.net/10356/98327 http://hdl.handle.net/10220/17121 |
| _version_ | 1824453602078359552 |
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| author | Wang, Qiang Wang, Hong Wei, Li Yang, Shuo-Wang Chen, Yuan |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Wang, Qiang Wang, Hong Wei, Li Yang, Shuo-Wang Chen, Yuan |
| author_sort | Wang, Qiang |
| collection | NTU |
| description | The physical and electronic properties of single-walled carbon nanotubes (SWCNTs) are determined by their chirality. The chirality selection mechanism in SWCNT growth is not fully understood. In this study, the interaction between near-armchair (n,5), where n = 6, 7, 8, and 9, zigzag (9,0), and armchair (5,5) nanotubes and a fully relaxed Ni55 metal cluster during the early stage of growth is studied by density functional theory calculations. We found that kink sites at the end edge of (n,5) nanotubes are more reactive than other sites based on the charge transfer analysis at the Ni–C interface. The frontier orbitals of the (6,5) and (7,5) caps are localized on their kink-step sites, which stretch outward from the carbon cap surface, having typical 2pz orbital feature of carbon atom with high reactivity. Such favorable frontier orbital spatial orientation and location is ideal to incorporate more carbon species. These reactive sites may lead to the faster growth rate, resulting in the chirality selectivity toward the (6,5) and (7,5) nanotubes. In contrast, the frontier orbitals of (8,5) and (9,5) caps spread over the entire carbon cap surface. Adding carbon species at these sites may lead to the chirality change or formation of other carbon structures. Our results showed that the spatial distribution and orientation of frontier orbitals is useful in explaining the chiral selectivity. Engineering catalyst clusters to control these reactive sites has high potential to further improve chirality control in SWCNT synthesis. |
| first_indexed | 2025-02-19T03:09:01Z |
| format | Journal Article |
| id | ntu-10356/98327 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-02-19T03:09:01Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/983272020-03-07T11:35:38Z Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes Wang, Qiang Wang, Hong Wei, Li Yang, Shuo-Wang Chen, Yuan School of Chemical and Biomedical Engineering DRNTU::Science::Chemistry::Physical chemistry The physical and electronic properties of single-walled carbon nanotubes (SWCNTs) are determined by their chirality. The chirality selection mechanism in SWCNT growth is not fully understood. In this study, the interaction between near-armchair (n,5), where n = 6, 7, 8, and 9, zigzag (9,0), and armchair (5,5) nanotubes and a fully relaxed Ni55 metal cluster during the early stage of growth is studied by density functional theory calculations. We found that kink sites at the end edge of (n,5) nanotubes are more reactive than other sites based on the charge transfer analysis at the Ni–C interface. The frontier orbitals of the (6,5) and (7,5) caps are localized on their kink-step sites, which stretch outward from the carbon cap surface, having typical 2pz orbital feature of carbon atom with high reactivity. Such favorable frontier orbital spatial orientation and location is ideal to incorporate more carbon species. These reactive sites may lead to the faster growth rate, resulting in the chirality selectivity toward the (6,5) and (7,5) nanotubes. In contrast, the frontier orbitals of (8,5) and (9,5) caps spread over the entire carbon cap surface. Adding carbon species at these sites may lead to the chirality change or formation of other carbon structures. Our results showed that the spatial distribution and orientation of frontier orbitals is useful in explaining the chiral selectivity. Engineering catalyst clusters to control these reactive sites has high potential to further improve chirality control in SWCNT synthesis. 2013-10-31T05:30:36Z 2019-12-06T19:53:35Z 2013-10-31T05:30:36Z 2019-12-06T19:53:35Z 2012 2012 Journal Article Wang, Q., Wang, H., Wei, L., Yang, S.-W., & Chen, Y. (2012). Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes. The journal of physical chemistry A, 116(47), 11709-11717. https://hdl.handle.net/10356/98327 http://hdl.handle.net/10220/17121 10.1021/jp308115f en The journal of physical chemistry A |
| spellingShingle | DRNTU::Science::Chemistry::Physical chemistry Wang, Qiang Wang, Hong Wei, Li Yang, Shuo-Wang Chen, Yuan Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes |
| title | Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes |
| title_full | Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes |
| title_fullStr | Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes |
| title_full_unstemmed | Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes |
| title_short | Reactive sites for chiral selective growth of single-walled carbon nanotubes: a DFT study of Ni55–Cn complexes |
| title_sort | reactive sites for chiral selective growth of single walled carbon nanotubes a dft study of ni55 cn complexes |
| topic | DRNTU::Science::Chemistry::Physical chemistry |
| url | https://hdl.handle.net/10356/98327 http://hdl.handle.net/10220/17121 |
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