DFT Theoretical Calculation of the Site Selectivity of Dihydroxylated (5, 0) Zigzag Carbon Nanotube
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| Format: | Recurso digital |
| Sprache: | Englisch |
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2017
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| _version_ | 1866901129417195520 |
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| author | Mostaanzadeh, H. Abbasi, A. Honarmand, E. |
| author_facet | Mostaanzadeh, H. Abbasi, A. Honarmand, E. |
| contents | Functionalization is an important method to change electrical and thermodynamic properties of carbon nanotubes. In this study, the effect of functionalization of a single-walled carbon nanotube (SWCNT) was investigated with the aid of density functional theory. For this case, a (5, 0) zigzag SWCNT model containing 60 C atoms with 10 hydrogen atoms added to the dangling bonds of the perimeter carbons was used. To model hydroxyl CNT two terminal H atoms were replaced by two OH groups. All the functionalized CNTs are thermodynamically more stable and have higher dipole moment with respect to the pristine CNT. Depending on the positions of hydroxyl groups on CNT five isomers of C60H8(OH)2 were obtained. The structure of these five isomers and molecular properties such as the HOMOLUMO gaps, the dipole moments, and the density of state were calculated. Our results indicate that the HOMOLUMO gap strongly depends on the placement of the hydroxyl groups on the nanotubes. The isomers were hydroxyl groups locate on the anti-position show the highest distortions in the structure of the CNT. 2017, Pleiades Publishing, Ltd. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_1134_S0036024417130155 |
| institution | Zenodo |
| language | eng |
| publishDate | 2017 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | DFT Theoretical Calculation of the Site Selectivity of Dihydroxylated (5, 0) Zigzag Carbon Nanotube Mostaanzadeh, H. Abbasi, A. Honarmand, E. ab initio calculation carbon nanotube hydroxyl functionalization site selectivity Functionalization is an important method to change electrical and thermodynamic properties of carbon nanotubes. In this study, the effect of functionalization of a single-walled carbon nanotube (SWCNT) was investigated with the aid of density functional theory. For this case, a (5, 0) zigzag SWCNT model containing 60 C atoms with 10 hydrogen atoms added to the dangling bonds of the perimeter carbons was used. To model hydroxyl CNT two terminal H atoms were replaced by two OH groups. All the functionalized CNTs are thermodynamically more stable and have higher dipole moment with respect to the pristine CNT. Depending on the positions of hydroxyl groups on CNT five isomers of C60H8(OH)2 were obtained. The structure of these five isomers and molecular properties such as the HOMOLUMO gaps, the dipole moments, and the density of state were calculated. Our results indicate that the HOMOLUMO gap strongly depends on the placement of the hydroxyl groups on the nanotubes. The isomers were hydroxyl groups locate on the anti-position show the highest distortions in the structure of the CNT. 2017, Pleiades Publishing, Ltd. |
| title | DFT Theoretical Calculation of the Site Selectivity of Dihydroxylated (5, 0) Zigzag Carbon Nanotube |
| topic | ab initio calculation carbon nanotube hydroxyl functionalization site selectivity |
| url | https://doi.org/10.1134/S0036024417130155 |