Polypyrrole on graphene: A density functional theory study

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dc.authoridBlaisten-Barojas, Estela -- 0000-0003-3259-1573;
dc.contributor.authorÖzkaya, Sibel
dc.contributor.authorBlaisten-Barojas, Estela
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:55Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:55Z
dc.date.issued2018
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractPolypyrrole/graphene composite films are gaining importance for designing technologically interesting materials and for exploring fundamental properties of novel nanointerfaces. However, the adsorption mechanism of the polymer on the graphene surface is not well understood. In this work, the stability, molecular structure, and electronic structure of neutral polypyrrole (PPy) chains adsorbed on graphene are investigated with density functional theory (DFT). Energetically stable structures are attained when the polymer adsorbs forming a 60(degrees) angle with the graphene surface. Three graphene adsorption sites are considered for the 60(degrees) direction: top, hollow, and bridge. The polymer adsorbs on these sites at a distance of 3.5 A(degrees) and a 23(degrees) tilt angle. The adsorption binding energy of the nanofilm is exclusively due to the van der Waals corrections of DFT. Based on these firstprinciples results, we assert that PPy physisorbs on graphene. Importantly, the physisorbed PPy chains do not affect significantly the band structure of graphene and do not open an energy band gap at the Dirac point. Adding a second layer of graphene on top of the polymer chains was also considered.
dc.description.sponsorshipNational Science Foundation [CHE-0626111]; Thomas F. and Kate Miller Jeffress Memorial Trust
dc.description.sponsorshipWe acknowledge partial support from the National Science Foundation grant CHE-0626111 and the Thomas F. and Kate Miller Jeffress Memorial Trust. The computer time allocation was partially provided by the TUBITAK ULAKBIM High Performance and Grid Computing Center.
dc.identifier.doi10.1016/j.susc.2018.03.013
dc.identifier.endpage5en_US
dc.identifier.issn0039-6028
dc.identifier.issn1879-2758
dc.identifier.scopusqualityQ3
dc.identifier.startpage1en_US
dc.identifier.urihttps://doi.org/10.1016/j.susc.2018.03.013
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6221
dc.identifier.volume674en_US
dc.identifier.wosWOS:000432759200001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofSurface Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPolypyrrole/graphene Nanofilm
dc.subjectPolypyrrole Surface Adsorption
dc.subjectDensity Functional Theory
dc.subjectGraphene Nanocomposites
dc.titlePolypyrrole on graphene: A density functional theory study
dc.typeArticle

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