Table 1 Calculated total dipole moments (TDM, Debye) and HOMO–LUMO band gap energies (ΔE, eV) at the B3LYP/LANL2DZ level of theory.

From: On the analyses of graphene oxide/polypyrrole/zinc oxide nanocomposites

Structure

TDM (Debye)

ΔE (eV)

Alanine

1.89

5.46

GrO

1.99

2.70

PPy

2.19

4.26

GrO/PPy

5.71

1.36

GrO/PPy/ZnO

5.62

1.64

GrO/PPy/ZnO/COOH

2.81

2.20

GrO/PPy/ZnO/NH₂

2.77

2.08

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