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B and N-doped double walled carbon nanotube: a theoretical study

100%
Mendes Lima W., Azevedo D., Guerini S.
Open Physics
|
2010
|
vol. 8
|
issue 5
811-818
EN
The structural and electronic properties of boron and nitrogen atom substitutional doping in (8,0)@(13,0) (semiconductor@semiconductor) and (6,0)@(13,0) (metallic@semiconductor) double walled carbon nanotubes, were obtained by using the first-principle calculations based on the density functional theory. In this framework, the electronic density plays a central role and it was obtained from a self-consistent field form. When boron or nitrogen substitutes a carbon atom the structure remains practically the same with negligible deformation observed around defects in all configurations considered. The electronic band structure results indicate that the boron doped systems behave as a p-type impurity, however, the nitrogen doped systems behave as an n-type impurity. In all the systems investigated here, we found that, in the cases of semiconductor@semiconductor tubes, they were the easiest to incorporate a B atom in the outer-wall and an N atom in the inner-wall of the nanotube.
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Theoretical study of NO3− interacting with carbon nanotube

88%
Guerini S., Azevedo D., Lima M., Zanella I., Filho J.
Open Physics
|
2008
|
vol. 6
|
issue 1
105-108
EN
This paper deals with quantum mechanical interaction of no 3− with (5,5) and (8,0) swcnts. To perform this we have made an ab initio calculation based on the density functional theory. In these framework the electronic density plays a central role and it was obtained of a self-consistent field form. It was observed through binding energy that NO3− molecule interacts with each nanotube in a physisorption regime. We propose these swcnts as a potential filter device due to reasonable interaction with NO3− molecule. Besides this type of filter could be reusable, therefore after the filtering, the swcnts could be separated from NO3− molecule.
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