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 funct...
Na minha lista:
Principais autores: | , , |
---|---|
Formato: | article |
Idioma: | English |
Publicado em: |
SPRINGER
|
Assuntos: | |
Endereço do item: | https://repositorio.ufrn.br/jspui/handle/123456789/29094 |
Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|
Resumo: | 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 |
---|