<b>Characterization of nanocrystalline silicon germanium film and nanotube in adsorption gas by Monte Carlo and Langevin dynamic simulation</b>
The nanocrystalline silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas molecules. Interaction between hydrogen molecules and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Chemical Society of Ethiopia
2008-08-01
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| Series: | Bulletin of the Chemical Society of Ethiopia |
| Subjects: | |
| Online Access: | http://www.ajol.info/index.php/bcse/article/view/61299 |
| Summary: | The nanocrystalline silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas molecules. Interaction between hydrogen molecules and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated using Monte Carlo (MC) and Langevin dynamic (LD) simulation methods. It was found that the binding energy of the H<sub>2</sub> on the Si/Ge surface is weak, and be enhanced by increasing curvature of surface to tube form and increasing temperature. The structural, total energy and energy band gaps of H<sub>2</sub> absorbed nanocrystalline silicon germanium film (Si/Ge) and as it passes through Si/Ge nanotube was also studied. They are computed with MC and LD simulation the methods at different temperatures. All the calculations were carried out using HyperChem 7.0 program package. |
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| ISSN: | 1011-3924 1726-801X |