Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube
| Autor: | Yang-Yang Hu, Zhong-Min Su, Shi-Ling Sun, Hong-Liang Xu, Li-Zhu Hao |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Models
Molecular Optics and Photonics Materials science Nanotubes Carbon Nitrogen Organic Chemistry Doping chemistry.chemical_element Carbon nanotube Molecular physics Catalysis Computer Science Applications law.invention Inorganic Chemistry Nonlinear system Nonlinear optical Computational Theory and Mathematics chemistry Computational chemistry Polarizability law Atom Molecule Physical and Theoretical Chemistry |
| Zdroj: | Journal of molecular modeling. 18(7) |
| ISSN: | 0948-5023 |
| Popis: | In view of their intriguing structural and electrical properties, the linear and nonlinear optical (NLO) responses of six carbon nanotube (CNT) molecules substituted by nitrogen atoms at one end have been explored by using the CAM-B3LYP method. Molecules 1, 2 and 3 were obtained by increasing the lengths of the CNTs, and 1-Li, 2-Li and 3-Li were constructed by doping one Li atom into the N-substituted end of 1, 2 and 3 (mentioned above), respectively. Two effective approaches have been proposed to increase nonlinear optical properties(NLO): increasing the length of the CNT as well as doping one Li atom into the N-substituted end. The results show that both the linear polarizabilities (α0) and nonlinear first hyperpolarizabilities (βtot) values increase with increasing the lengths of the CNTs: 188 of 1 < 307 of 2 < 453 of 3 for α0 and 477 of 1 < 2654 of 2 < 3906 au of 3 for βtot. Significantly, compared with the non-doped CNTs, the βtot values are remarkably enhanced by doping one Li atom into the N-substituted end: 477 of 1 < 23258 of 1-Li, 2654 of 2 < 37244 of 2-Li, and 3906 of 3 < 72004 au of 3-Li. Moreover, the βvec values show a similar trend to the βtot values. Our results may be beneficial to experimentalists in exploring high-performance nonlinear optical materials based on CNT. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink