The dynamics behavior of Rh nanoclusters on boron nitride sheet
| Autor: | Jenn-Sen Lin, Yao-Chun Wang, Hsin-Tsung Chen, Jin-Yuan Hsieh, Li-Fan Huang, Shin-Pon Jul, Hui-Lung Chen, Jian-Ming Lu, Hsi-Wen Yang |
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| Rok vydání: | 2013 |
| Předmět: |
Materials science
Dynamics (mechanics) Biomedical Engineering Bioengineering Nanotechnology General Chemistry Condensed Matter Physics Nanoclusters Condensed Matter::Materials Science Molecular dynamics chemistry.chemical_compound Adsorption chemistry Chemical physics Boron nitride Physics::Atomic and Molecular Clusters General Materials Science Density functional theory Morse potential |
| Zdroj: | Journal of nanoscience and nanotechnology. 13(2) |
| ISSN: | 1533-4880 |
| Popis: | The configurations and corresponding adsorption energies of Rh(n) (n = 4-13) nanoclusters on the boron nitride sheet are investigated by density functional theory (DFT). We use the force-matching method (FMM) to modify parameters of Morse and Tersoff potential functions. To elucidate the dynamical behaviors of Rh nanoclusters on the boron nitride sheet, molecular dynamics (MD) is applied with modified Morse potential function parameter. Finally, the square displacement (SD) is utilized the dynamics behavior of different size Rh nanoclusters at different temperatures. |
| Databáze: | OpenAIRE |
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