Theoretical study of NO3− interacting with carbon nanotube

• Authors: Silvete Guerini , David Azevedo , Maria Lima , Ivana Zanella , Josué Filho
• Languages of publication: EN

Abstracts

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.

Keywords

EN

nanotube filter; NO3− physisorption; electronic structure; density functional theory

Discipline

• 85.35.Kt: Nanotube devices
• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 85.35.-p: Nanoelectronic devices

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2008
• Volume: 6
• Issue: 1
• Pages: 105-108

Dates

published

1 - 3 - 2008

online

26 - 3 - 2008

Contributors

author

Silvete Guerini

• Departamento de Física, Universidade Federal do Maranhao, Campus do Bacanga, 65080-580, Sao Luis, MA, Brazil

author

David Azevedo

• Departamento de Física, Universidade Federal do Maranhao, Campus do Bacanga, 65080-580, Sao Luis, MA, Brazil

author

Maria Lima

• Departamento de Física, Universidade Federal do Maranhao, Campus do Bacanga, 65080-580, Sao Luis, MA, Brazil

author

Ivana Zanella

• Departamento de Física, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760, Fortaleza, CE, Brazil

author

Josué Filho

• Departamento de Física, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760, Fortaleza, CE, Brazil

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Identifiers

DOI

10.2478/s11534-008-0038-9