Adsorption of triclosan on single wall carbon nanotubes: A first principle approach

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Data

2017-05-01

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Resumo

The interaction of triclosan on (8,0) and (5,5) single wall carbon nanotube (SWCNT) was investigated using density functional calculations. The results show that the adsorption of triclosan modifies the electronic properties of pristine (8,0) and (5,5) SWCNT and induced changes in the electronic properties are dependent on the triclosan adsorption site. It was observed through binding energy that triclosan molecule interacts mainly via chemical process in parallel configuration to (8,0) SWCNT, while interaction via physical process was observed with both (8,0) and (5,5) SWCNT. It is proposed that these SWCNTs are a potential filter device due to reasonable physical interaction with triclosan molecule. Furthermore, this type of filter could be reusable, therefore after the filtering, the SWCNTs could be separated from triclosan molecule.

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DFT, Electronic properties, Nanotube, Triclosan

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Applied Surface Science, v. 403, p. 519-524.