Theoretical study of structural and electronic properties of poly(vinyl chloride) nanotube inclusions
<div>The structural and electronic properties of inclusion or interconnection between NT and PVC were studied by quantum semiepirical approximation method using (PM3) self-consistent ?eld molecular orbital method. The total structural energy, HOMO level energy, LUMO level energy, band...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2012-10-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
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| Online Access: | http://orbital.ufms.br/index.php/Chemistry/article/view/321 |
| Summary: | <div>The structural and electronic properties of inclusion or interconnection between NT and PVC were studied by quantum semiepirical approximation method using (PM3) self-consistent ?eld molecular orbital method. The total structural energy, HOMO level energy, LUMO level energy, band gap?(E?_g ?=E?_HOMO-E_LUMO), and dipole moment of the compounds were calculated. Increasing the distance between NT and PVC led to decline the total energy difference which led to better interconnection between NT and PVC and vice versa when the distant is decreased. Therefore the more stable compound is f. The best electronic energies were obtained at the structures 3c and 3b in the first distance respectively. The dipole moments for all structures have the following trend: b> d > c > e > f > a> g.</div> |
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| ISSN: | 1984-6428 |