<b>Characterization of nanocrystalline silicon germanium film and nanotube in adsorption gas by Monte Carlo and Langevin dynamic simulation</b>

• Main Authors: M. Monajjemi, L. Mahdavian, F. Mollaamin
• Format: Article
• Language: English
• Published: Chemical Society of Ethiopia 2008-08-01
• Series: Bulletin of the Chemical Society of Ethiopia
• Subjects: Monte Carlo; Langevin dynamic simulation; Silicon-germanium films (Si/Ge); Si/Ge nanotube
• Online Access: http://www.ajol.info/index.php/bcse/article/view/61299

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 H₂ 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 H₂ 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.