Propriedades estruturais, eletrônicas e energéticas de pesticidas interagindo com nanotubos de nitreto de gálio

Abstract

The structural, electronic and energetic properties of single-walled (10, 0) GaN nanotube (GaNNT) interacting with the pesticides acephate and glyphosate, in different configurations, were investigated through first-principles calculations based on density functional theory ( DFT) broke in the SIESTA computer program, to verify the use of GaNNT as a filter or sensor for pesticides. The calculation results indicate that acephate and glyphosate can be adsorbed on the GaNNT wall through electrostatic interaction. The results also show that acephate and glyphosate change the properties of the nanotube when they interact with it. The band structure for GaNNT was pure modified with the adsorption of acephate and glyphosate by the appearance of localized levels, as well as the reduction of the energy gap. The binding energy shows that the interaction of acephate and glyphosate with GaNNT occurs via a chemical process. Our results also indicate that GaNNT is a promising material for detecting and removing pesticides from the environment.