Neonicotinoids Interaction with CuO Clusters: A DFT Study

The interaction between Cu<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</inf>O<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</inf> and Cu<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</inf>O<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</inf> clusters with the neonicotinoid pesticides Acetamiprid, Thiacloprid and Thiamethoxam is studied using the energy of the boundary orbitals (HOMO-LUMO) and electron density. In pesticide molecules, a specific distribution of loads is observed in the functional groups, giving rise to areas of high reactivity. Interaction with pesticides reduces the calculated band gap in clusters, i.e. from 1.19 eV until 1.13 eV for Cu6O6 and from 1.37 eV until 1.11 eV for Cu12O12. Adsorption energies (E<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">ads</inf>) and Gibbs free energies (Deltha G) show a strong and exergonic interactions, with Cu6O6 being more favorable with Thiacloprid (E<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">ads</inf> -57.07 and Deltha G -34.39 kcal/mol) and less favorable for Cu<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</inf>O<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">12</inf> with Thiamethoxam (E<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">ads</inf> -29.36 and Deltha G -9.48 kcal/mol). These results are useful for the development of efficient and sustainable sensors based on semiconductor materials.