Abstract
ABSTRACT Nanocomposite natural polymer/metal oxide (NP/MO) is an attractive new technology for numerous applications as sensors, coatings, electronic devices, adhesives and optical circuits. NP includes cellulose Cel, chitosan Cs and sodium alginate NaAlg while MO are ZnO and CuO. Furthermore, modification of NP/MO with graphene oxide (GO) increases efficiency and stability of NP/MO in all its applications and fields. Theoretical calculations using density functional theory (DFT) were conducted to study the effect of using GO on electronic properties and thermal stability of NP/MO. Total dipole moment (TDM), HOMO/LUMO band gap energy (∆E) and molecular electrostatic potential (MESP) were computed for the interaction of GO with NP/MO at B3LYP/LANL2DZ. Moreover, QSAR descriptors were also calculated for the same interactions. It was found that GO/NP/MO structure is auspicious for new materials with the efficient expense, more stable (physically and chemically), thermally stability and more sensitive, particularly GO/Cel/MO and GO/Cs/MO, while GO/Nav Alg/MO did not make significant changes.
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