First Principle Study of Electronic Structure, Chemical Bonding and Optical Properties of 5-azido-1H-tetrazole
First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the compound is a semiconductor having indirect (Г → A0) band gap. The total valance ch...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2013-07-01
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| coleção: | International Journal of Electrochemical Science |
| Assuntos: | |
| Acesso em linha: | http://www.sciencedirect.com/science/article/pii/S1452398123129865 |
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