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First principles calculations of the electronic properties of O- and O2-NbSe2 complexes
Purpose – We investigated the interaction of O and O2 on monolayer Niobium Diselenide (NbSe2) to provide theoretical predictions about the electronic properties of the complexes using First principles calculations in Quantum Espresso 6.7. As known, considering impurities in pristine nanomaterials li...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
STEP Academic Publisher
2022-02-01
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| Colecção: | International Journal of Computing Sciences Research |
| Acesso em linha: | https://stepacademic.net/ijcsr/article/view/291 |
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