Lightweight, Flexible and High Energies Absorption Property of PbO2 Doped Polymer Blend for Various Renewable Approaches
This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO 2 ) (78Atom) by using DFT at B3LYP level with bases set LanL2DZ. The electronic characteristics which contain total energy, cohesive energy, energy of highest occupied molecular orbi...
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| Published in | Transactions on electrical and electronic materials Vol. 22; no. 3; pp. 335 - 345 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Seoul
The Korean Institute of Electrical and Electronic Material Engineers (KIEEME)
01.06.2021
한국전기전자재료학회 |
| Subjects | |
| Online Access | Get full text |
| ISSN | 1229-7607 2092-7592 |
| DOI | 10.1007/s42341-020-00244-6 |
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| Abstract | This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO
2
) (78Atom) by using DFT at B3LYP level with bases set LanL2DZ. The electronic characteristics which contain total energy, cohesive energy, energy of highest occupied molecular orbital (HOMO), energy of lowest unoccupied molecular orbital (LUMO), energy gap, ionization potential, electronic affinity, hardness, softness, electronegativity and electrophilicity. The spectroscopic characteristics (IR, NMR and UV) for (PVA-PEG-PbO
2
) (78Atom) were investigated at the same large level of theory. The results showed that the functional used in the description of the studied molecular systems has been proved its validity in calculating the geometrical parameters and it is a suitable for studying the geometry optimization and calculating the HOMO and LUMO energies for the organic molecular systems. The final results indicated to the PVA-PEG-PbO
2
structure can be considered as promising materials for various renewable energies approaches. |
|---|---|
| AbstractList | This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO 2 ) (78Atom) by using DFT at B3LYP level with bases set LanL2DZ. The electronic characteristics which contain total energy, cohesive energy, energy of highest occupied molecular orbital (HOMO), energy of lowest unoccupied molecular orbital (LUMO), energy gap, ionization potential, electronic affinity, hardness, softness, electronegativity and electrophilicity. The spectroscopic characteristics (IR, NMR and UV) for (PVA-PEG-PbO 2 ) (78Atom) were investigated at the same large level of theory. The results showed that the functional used in the description of the studied molecular systems has been proved its validity in calculating the geometrical parameters and it is a suitable for studying the geometry optimization and calculating the HOMO and LUMO energies for the organic molecular systems. The final results indicated to the PVA-PEG-PbO 2 structure can be considered as promising materials for various renewable energies approaches. KCI Citation Count: 1 This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO 2 ) (78Atom) by using DFT at B3LYP level with bases set LanL2DZ. The electronic characteristics which contain total energy, cohesive energy, energy of highest occupied molecular orbital (HOMO), energy of lowest unoccupied molecular orbital (LUMO), energy gap, ionization potential, electronic affinity, hardness, softness, electronegativity and electrophilicity. The spectroscopic characteristics (IR, NMR and UV) for (PVA-PEG-PbO 2 ) (78Atom) were investigated at the same large level of theory. The results showed that the functional used in the description of the studied molecular systems has been proved its validity in calculating the geometrical parameters and it is a suitable for studying the geometry optimization and calculating the HOMO and LUMO energies for the organic molecular systems. The final results indicated to the PVA-PEG-PbO 2 structure can be considered as promising materials for various renewable energies approaches. |
| Author | Hashim, Ahmed Ahmed, Hind |
| Author_xml | – sequence: 1 givenname: Hind orcidid: 0000-0002-0778-1159 surname: Ahmed fullname: Ahmed, Hind organization: Department of Physics, College of Education for Pure Sciences, University of Babylon – sequence: 2 givenname: Ahmed surname: Hashim fullname: Hashim, Ahmed email: ahmed_taay@yahoo.com organization: Department of Physics, College of Education for Pure Sciences, University of Babylon |
| BackLink | https://www.kci.go.kr/kciportal/ci/sereArticleSearch/ciSereArtiView.kci?sereArticleSearchBean.artiId=ART002725173$$DAccess content in National Research Foundation of Korea (NRF) |
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| Keywords | DFT LanL2DZ Renewable energy PbO Blend Spectral properties |
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| Snippet | This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO
2
) (78Atom) by using DFT at B3LYP level... This work reports a theoretical study to investigate the electronic structure and optimized geometry for (PVA-PEG-PbO 2 ) (78Atom) by using DFT at B3LYP level... |
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| SubjectTerms | Chemistry and Materials Science Electronics and Microelectronics Instrumentation Materials Science Optical and Electronic Materials Regular Paper 전기공학 |
| Title | Lightweight, Flexible and High Energies Absorption Property of PbO2 Doped Polymer Blend for Various Renewable Approaches |
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