Document Type : Original Article
Authors
1
Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt
2
Basic Science Department, October High Institute for Engineering & Technology, Misr University for Science and Technology, 6th October City, Cairo, Egypt.
3
Physics Department, Faculty of Science, Ain Shams University, 11566 Cairo, Egypt.
4
Nano Lab, National Research Institute of Astronomy and Geophysics (Nano NRIAG), Helwan, Cairo, Egypt
5
Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El- Bohouth St., 12622, Dokki, Giza, Egypt
Abstract
A compactional study for the physical properties of polyvinyl alcohol PVA in its emeraldine base form (4PVA) was presented. Both PM6 semiempirical and DFT:B3LYP/LANL2DZ levels are conducted to elucidate the ZnO effects on the electronic and surface properties of PVA. The influence of ZnO was introduced in terms of total dipole moment (TDM), HOMO/LUMO band gap energy (ΔE) and molecular electrostatic potential (MESP). The results indicated that, TDM of 4PVA and the band gap energy were changed by changing the interaction site. Where, the band gap energy of 4PVA decreased sharply with ZnO addition and the electron density together with the reactivity was increased as presented in MESP maps. Also, the influence of ZnO addition was clearly observed from TDM and band gap energy values calculated with DFT than that at the PM6 level. The difference between both methods could be attributed to electron correlation which is included in DFT rather than PM6, this makes DFT more accurate than PM6.
Keywords
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