Nanoestruturas de carbono interagindo com 2,6-dicloro-3-metil-1,4- benzoquinona: um cálculo de primeiros princípios

Abstract

Halobenzoquinones are a class of by products from water disinfection by chlorination, present mainly in effluents from drinking water treatment plants. Halobenzoquinones found in drinking water have been a growing concern due to their adverse health effects, studies have shown a potential association of halobenzoquinones present in drinking water with a risk of bladder cancer. Among the Halobenzoquinones we have the 2,6-dichloro-3- methyl-1,4-benzoquinone (DCMBQ), where studies show that it induces a higher rate of cytotoxicity and genotoxicity when compared to others of the same class. The detection and removal of the DCMBQ molecule from drinking water is still a major challenge. In

this work, we study the interaction of the DCMBQ molecule with carbon nanomateri- als (graphene, carbon nanotube and fullerene C60), in different configurations through

first principle calculations based on the functional theory of density, implemented in the computational code Siesta. To make sure that we correctly describe the interaction of the DCMBQ molecule with the carbon nanostructures, we made use of two functionals to describe the exchange-correlation term: the local density approximation and the Van der Waals correction. The results show that DCMBQ adsorption alters the electronic properties of carbon nanostructures depending on the adsorption site of the DCMBQ molecule. We observe through the binding energy that the molecule interacts with the carbon nanostructure through a chemical or physical process depending on the adsorption site.