THE STRUCTURAL AND ELECTRONIC PROPERTIES OF n-POLYPYRROLE/ HOLLOW GOLD MONOLAYER HYBRID NANOSTRUCTURES BY AB-INITIO SIMULATIONS

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dc.contributor.authorDalgic, S. S.
dc.contributor.authorYavuz, S. S.
dc.contributor.authorDalgic, S.
dc.contributor.authorKandemirli, F.
dc.date.accessioned2024-06-12T11:02:47Z
dc.date.available2024-06-12T11:02:47Z
dc.date.issued2019
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this work, we have investigated the new generation hybrid nanostmctures combined with n-Polypyrolle monomer and hollow Au monolayer surfaces by ab-inito simulation method. Interfacial interactions between n-PPy monomer and the hollow FCC Au monolayer surfaces have obtained by density functional calculations (DFT) using the GAUSSIAN 09 program package. We have considered the one and two monomer of PPy located at inner part of hollow monolayer of gold (100) surfaces. Optimized geometry, Quantum chemical calculations of hybrid nanostmctures have obtained. The results show that the interface energy increases the number of PPy monomer increases. And depends on the position of the n-PPy deposited in the hollow Au (100) monolayer. It has found that the electron transfers from n-PPy to monolayer surface of the hybrid structure.en_US
dc.identifier.endpage18en_US
dc.identifier.issn2066-0049
dc.identifier.issue1en_US
dc.identifier.startpage9en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/21395
dc.identifier.volume11en_US
dc.identifier.wosWOS:000464695800002en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherVirtual Inst Physicsen_US
dc.relation.ispartofJournal Of Optoelectronic And Biomedical Materialsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectGold Monolayeren_US
dc.subjectGold/ Ppy Nanocompositesen_US
dc.subjectInterface Interactionsen_US
dc.subjectOccupied Frontier Orbital Energiesen_US
dc.subjectNanoparticlesen_US
dc.titleTHE STRUCTURAL AND ELECTRONIC PROPERTIES OF n-POLYPYRROLE/ HOLLOW GOLD MONOLAYER HYBRID NANOSTRUCTURES BY AB-INITIO SIMULATIONSen_US
dc.typeArticleen_US

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