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102656

Modeling the Effect of Zinc Oxide on the Electronic Properties of Polyvinyl Alcohol

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Last updated: 01 Jan 2025

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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.

DOI

10.21608/ejchem.2020.27245.2564

Keywords

4PVA, ZnO, Electronic properties, Semi-empirical methods and DFT: B3LYP/LANL2DZ

Authors

First Name

Rania

Last Name

Badry

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt

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City

-

Orcid

-

First Name

Asmaa

Last Name

Ibrahim

MiddleName

-

Affiliation

Basic Science Department, October High Institute for Engineering & Technology, Misr University for Science and Technology, 6th October City, Cairo, Egypt.

Email

-

City

-

Orcid

-

First Name

Fatma

Last Name

Gamal

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt

Email

-

City

-

Orcid

-

First Name

Samah A.

Last Name

Ibrahim

MiddleName

-

Affiliation

Physics Department, Faculty of Science, Ain Shams University, 11566 Cairo, Egypt.

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-

City

-

Orcid

-

First Name

Hend

Last Name

Ezzat

MiddleName

-

Affiliation

Nano Lab, National Research Institute of Astronomy and Geophysics (Nano NRIAG), Helwan, Cairo, Egypt

Email

hend_ahmed16@yahoo.com

City

-

Orcid

-

First Name

Hanan

Last Name

Elhaesa

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757 Cairo, Egypt

Email

-

City

-

Orcid

-

First Name

Medhat

Last Name

Ibrahim

MiddleName

-

Affiliation

Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El- Bohouth St., 12622, Dokki, Giza, Egypt

Email

medahmed6@yahoo.com

City

-

Orcid

0000-0002-9698-0837

Volume

63

Article Issue

12

Related Issue

18901

Issue Date

2020-12-01

Receive Date

2020-04-04

Publish Date

2020-12-01

Page Start

4,789

Page End

4,796

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 63_Issue 12_Pages 4789-4796.pdf

PDF . 581.3kB

Link

https://ejchem.journals.ekb.eg/article_102656.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=102656

Order

12

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Modeling the Effect of Zinc Oxide on the Electronic Properties of Polyvinyl Alcohol

Details

Type

Article

Created At

22 Jan 2023