Stability and electronic properties of carbon nanotubes doped with transition metal impurities
We apply first-principles method to investigate the effect of the diameter on the stability and electronic properties of zigzag carbon nanotubes doped with iron, nickel and manganese impurity atoms. In this contribution we follow the evolution of the electronic and structural properties as a functio...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2010 |
| País: | Brasil |
| Institución: | Universidade Federal do Rio Grande do Norte (UFRN) |
| Repositorio: | Repositório Institucional da UFRN |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.ufrn.br:123456789/29094 |
| Acceso en línea: | https://repositorio.ufrn.br/jspui/handle/123456789/29094 |
| Access Level: | acceso abierto |
| Palabra clave: | Zigzag carbon nanotubes |
| Sumario: | We apply first-principles method to investigate the effect of the diameter on the stability and electronic properties of zigzag carbon nanotubes doped with iron, nickel and manganese impurity atoms. In this contribution we follow the evolution of the electronic and structural properties as a function of the nanotube diameter. As a general result, we found that the binding energy decreases with the increasing nanotube radius. Additionally, depending on the interaction of transition metal impurity with the tubular carbon structure, it is observed that the total magnetization varies with the tube diameter due to hy- bridization and confinement effects. It is also shown that such magnetization varies with the curvature radius, increasing for manganese impurity atoms and decreasing for iron and nickel |
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