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Theoretical study of NO3− interacting with carbon nanotube

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Guerini S., Azevedo D., Lima M., Zanella I., Filho J.

Open Physics

2008

vol. 6

issue 1

105-108

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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1 Open Physics

1 2008

1 Azevedo D.

1 Filho J.

1 Guerini S.

1 Lima M.

1 Zanella I.

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Theoretical study of NO3− interacting with carbon nanotube