|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'506'133
Articles rated: 2609
26 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations | | W. Orellana
; S.O. Vasquez
; | | Date: |
28 Jun 2006 | | Subject: | Materials Science | | Abstract: | The inclusion and encapsulation of terthiophene (T3) molecules inside zigzag single-walled carbon nanotubes (CNTs) is addressed by density functional calculations. We consider the T3 molecule inside five semiconducting CNTs with diameters ranging from 9.6 to 12.7 Ang. Our results show that the T3 inclusion process is exothermic for CNTs with diameters larger than 9.5 Ang. The highest energy gain is found to be of 2 eV, decreasing as the CNT diameter increases. This notable effect of stabilization is attributed to the positively-charged CNT inner space, as induced by its curvature, which is able to accommodate the neutral T3 molecule. The band structure of T3@CNT system shows that T3 preserves its electronic identity inside the CNTs, superimposing their molecular orbitals to the empty CNT band structure without hybridizes. Our results predict that the electronic states added by the T3 molecules would rise optical effects and nonradiative relaxation from excited states. | | Source: | arXiv, cond-mat/0606708 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER