Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C40H20 nanotubes have been considered. Calculations show that the armchair isomer is the most...
| Main Authors: | , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2006-04-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/4154 |
| _version_ | 1811320291885842432 |
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| author | Venkatachalam Tamilmani Claude Daul Titus Jenny |
| author_facet | Venkatachalam Tamilmani Claude Daul Titus Jenny |
| author_sort | Venkatachalam Tamilmani |
| collection | DOAJ |
| description |
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C40H20 nanotubes have been considered. Calculations show that the
armchair isomer is the most stable among the three types and they further reveal the factors that stabilize this isomer. Nucleus-independent chemical shift calculations indicate the aromaticity of the individual hexagonal rings in the carbon nanotubes and explain the extent of electron delocalization
in them.
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| first_indexed | 2024-04-13T12:57:15Z |
| format | Article |
| id | doaj.art-0457a8244f8e4d80bac9a06919ca4367 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-13T12:57:15Z |
| publishDate | 2006-04-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-0457a8244f8e4d80bac9a06919ca43672022-12-22T02:46:01ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242006-04-0160410.2533/000942906777674813Possible Ring Structures of Armchair Single-Walled Carbon NanotubesVenkatachalam TamilmaniClaude DaulTitus Jenny Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C40H20 nanotubes have been considered. Calculations show that the armchair isomer is the most stable among the three types and they further reveal the factors that stabilize this isomer. Nucleus-independent chemical shift calculations indicate the aromaticity of the individual hexagonal rings in the carbon nanotubes and explain the extent of electron delocalization in them. https://chimia.ch/chimia/article/view/4154AromaticityDftNanotubeNboNics |
| spellingShingle | Venkatachalam Tamilmani Claude Daul Titus Jenny Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes CHIMIA Aromaticity Dft Nanotube Nbo Nics |
| title | Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes |
| title_full | Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes |
| title_fullStr | Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes |
| title_full_unstemmed | Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes |
| title_short | Possible Ring Structures of Armchair Single-Walled Carbon Nanotubes |
| title_sort | possible ring structures of armchair single walled carbon nanotubes |
| topic | Aromaticity Dft Nanotube Nbo Nics |
| url | https://chimia.ch/chimia/article/view/4154 |
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