A Computational Experiment on Single-Walled Carbon Nanotubes
| Autor: | David Lonie, Eva Zurek, Scott Simpson, Jiechen Chen |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Physics
Nanotube Computation Nanotechnology General Chemistry Electronic structure Carbon nanotube Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Quantum chemistry Education Computational physics law.invention Condensed Matter::Materials Science symbols.namesake law Avogadro constant symbols Molecule Molecular orbital |
| Zdroj: | Journal of Chemical Education. 90:651-655 |
| ISSN: | 1938-1328 0021-9584 |
| Popis: | A computational experiment that investigates single-walled carbon nanotubes (SWNTs) has been developed and employed in an upper-level undergraduate physical chemistry laboratory course. Computations were carried out to determine the electronic structure, radial breathing modes, and the influence of the nanotube’s diameter on the curvature-induced strain. The students used a new graphical user interface to the TubeGen nanotube builder, which we have implemented as an extension to the open-source molecular editor Avogadro, to build and visualize SWNTs. Geometry optimizations, molecular orbital calculations, and frequencies were computed by an external quantum chemical program. |
| Databáze: | OpenAIRE |
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