Modeling the electronic properties for CNT interacted with ZnO, CuO, and Co3O4

Abstract

Because of the wide applications of carbon nanotubes (CNTs) and magic properties of metal oxides, Hartree–Fock quantum mechanical calculations at HF/STO-3G were applied to study the electronic properties of CNTs and their interaction with ZnO, CuO, and Co3O4. Calculations were conducted to calculate HOMO/LUMO bandgap energy ∆E, molecular electrostatic potential (MESP), and total dipole moment (TDM) for CNTs, CNT-Zn-O, CNT-Cu-O, CNT-Co-O, and CNT-O-Zn, CNT-O-Cu, CNT-O-Co following the two mechanisms of interaction as adsorbed and complex state. The calculations show that the interaction of CNTs with metal oxides increases its reactivity where MESP indicated to more distribution charges and an increase in the TDM value after the interaction of CNTs with metal oxides. Where the interaction of CNT-Co-O as adsorbed state has the highest TDM with the lowest bandgap ∆E which confirms that CNT-Co3O4 can be used in sensing devices.