Ab Initio Calculation of the Dynamical Properties of PPP and PPV
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedade Brasileira de Física
2006
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| _version_ | 1876467789092356096 |
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| author | H. W. Leite Alves |
| author_facet | H. W. Leite Alves |
| contents | Ab Initio Calculation of the Dynamical Properties of PPP and PPV H. W. Leite Alves R. L. de Sousa Física, Astronomía y Matemáticas PPP and PPV Vibrational modes Ab initio calculation We have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam andPnnm symmetries) and PPV (in the P21/c symmetry). Our results are in good agreement with the availableexperimental data. Also, we have calculated the temperature dependence of their specific heats at constantvolume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable inthe Pnnm structure than in the Pbam one. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436372 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.2A Vol.36 |
| format | Artículo científico |
| id | redalyc_46436372 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Ab Initio Calculation of the Dynamical Properties of PPP and PPV H. W. Leite Alves Física, Astronomía y Matemáticas PPP and PPV Vibrational modes Ab initio calculation Ab Initio Calculation of the Dynamical Properties of PPP and PPV H. W. Leite Alves R. L. de Sousa Física, Astronomía y Matemáticas PPP and PPV Vibrational modes Ab initio calculation We have calculated the vibrational modes and frequencies of the crystalline PPP (in both the Pbam andPnnm symmetries) and PPV (in the P21/c symmetry). Our results are in good agreement with the availableexperimental data. Also, we have calculated the temperature dependence of their specific heats at constantvolume, and of their vibrational entropies. Based on our results, at high temperatures, the PPP is more stable inthe Pnnm structure than in the Pbam one. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436372 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.2A Vol.36 |
| title | Ab Initio Calculation of the Dynamical Properties of PPP and PPV |
| topic | Física, Astronomía y Matemáticas PPP and PPV Vibrational modes Ab initio calculation |
| url | https://www.redalyc.org/articulo.oa?id=46436372 |