Modeling the Electronic Properties for CNT Interacted with ZnO, CuO and Co3O4

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Abstract Because of the wide applications of carbon nanotubes (CNTs) and magic properties of metal oxides, Hartree-Fock (HF)/STO-3G quantum mechanical calculations were applied to study the electronic properties of CNTs and its interaction with ZnO, CuO and Co3O4. Calculations were conducted to calculate HOMO/LUMO band gap energy ∆E, moleculare 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 mechanism 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 increasing in the TDM value after interaction of CNTs with metal oxides. Where, the interaction of CNT-Co-O as adsorbed state has the highest TDM with lowest band gap ∆E which confirms that CNT-Co3O4 can be used in sensing devices.

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