Triclosan Adsorption on C60 Nanocage: NBO, Thermodynamic, Structural and Electronic Properties

Abstract

In this study, DFT, B3LYP/6-311++G(2d,2p) was used for discovering the reactivity properties and doping of triclosan on C60 (ih) in gas and water phases. Chemical structure (dipole momentum), thermodynamic properties (Gibbs free energy, enthalpy, entropy and thermal capacity), electronic parameters (σ, µ, ω, χ, and η), NBO, and IR spectrum were calculated. According to the calculated HOMO and LUMO energies, triclosan is stable and reactive. Triclosan has seven active sites all of which are thermodynamically stable.