On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedade Brasileira de Física
2015
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| _version_ | 1876440838479806464 |
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| author | Saeed Rouhi |
| author_facet | Saeed Rouhi |
| contents | On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation Saeed Rouhi Ali Ghasemi Kaveh Salmalian Física, Astronomía y Matemáticas Graphyne Vibrational behavior Molecular dynamics simulations Molecular dynamics (MD) simulation is used to investigate the vibrational behavior of γ -graphyne and its family. Five different nanosheet types including graphyne, graphdiyne, 3-graphyne, 4-graphyne, and 5-graphyne are con- sidered for investigation. The fundamental natural frequencies of armchair and zigzag nanosheets with different geometrical sizes under different boundary conditions are computed. It is shown that increasing the size of γ -graphyne results in de- creasing the natural frequency. Comparing the vibrational be- havior of armchair and zigzag nanosheets, it is shown that for large nanosheets, the effect of atomic structure on the funda- mental natural frequency can be neglected. Besides, it is rep- resented that increasing the number of acetylene links connecting neighboring hexagons in the structure of nano- sheets leads to decreasing the frequency. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46438835003 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2 Vol.45 |
| format | Artículo científico |
| id | redalyc_46438835003 |
| institution | Redalyc |
| language | en |
| publishDate | 2015 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation Saeed Rouhi Física, Astronomía y Matemáticas Graphyne Vibrational behavior Molecular dynamics simulations On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation Saeed Rouhi Ali Ghasemi Kaveh Salmalian Física, Astronomía y Matemáticas Graphyne Vibrational behavior Molecular dynamics simulations Molecular dynamics (MD) simulation is used to investigate the vibrational behavior of γ -graphyne and its family. Five different nanosheet types including graphyne, graphdiyne, 3-graphyne, 4-graphyne, and 5-graphyne are con- sidered for investigation. The fundamental natural frequencies of armchair and zigzag nanosheets with different geometrical sizes under different boundary conditions are computed. It is shown that increasing the size of γ -graphyne results in de- creasing the natural frequency. Comparing the vibrational be- havior of armchair and zigzag nanosheets, it is shown that for large nanosheets, the effect of atomic structure on the funda- mental natural frequency can be neglected. Besides, it is rep- resented that increasing the number of acetylene links connecting neighboring hexagons in the structure of nano- sheets leads to decreasing the frequency. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46438835003 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2 Vol.45 |
| title | On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation |
| topic | Física, Astronomía y Matemáticas Graphyne Vibrational behavior Molecular dynamics simulations |
| url | https://www.redalyc.org/articulo.oa?id=46438835003 |