Adsorption of Phthalocyanines on Stoichiometric and Reduced Rutile TiO2(110)

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dc.authoridKILINC, Necmettin/0000-0003-2123-2938
dc.authorwosidKILINC, Necmettin/AAT-9845-2020
dc.contributor.authorKilinc, Necmettin
dc.contributor.authorOzturk, Zafer Ziya
dc.contributor.authorBerber, Savas
dc.date.accessioned2024-08-04T20:48:50Z
dc.date.available2024-08-04T20:48:50Z
dc.date.issued2020
dc.departmentİnönü Üniversitesien_US
dc.description.abstractWe report ab initio density functional theory calculations for the metal-free phthalocyanine (H2Pc) and zinc phthalocyanine (ZnPc) molecules adsorbed on rutile titania TiO2(110) stoichiometric and reduced surface. The hybrid nanostructures that combine titania surfaces with organic molecules help to improve the applications for both the titania surface and the organic molecule. We determine the atomic structures for all possible adsorption sites through total energy calculations and atomic structure optimizations. We find that the surface oxygen atoms play a crucial role in determining the best adsorption position and adsorption energies. Charge transfer occurs from the phthalocyanine to the surface. The electronic structure of the hybrid system indicates the appearance of surface states in the energy gap of the bare surface. We univocally determined that these new states involve N atoms and are originated only from the surface atoms with no bulk contribution.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [113F403]en_US
dc.description.sponsorshipThis work has been funded by The Scientific and Technological Research Council of Turkey (TUBITAK), Project Number: 113F403.en_US
dc.identifier.doi10.1149/2162-8777/aba7fe
dc.identifier.issn2162-8769
dc.identifier.issn2162-8777
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85089855184en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1149/2162-8777/aba7fe
dc.identifier.urihttps://hdl.handle.net/11616/99485
dc.identifier.volume9en_US
dc.identifier.wosWOS:000560320500001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElectrochemical Soc Incen_US
dc.relation.ispartofEcs Journal of Solid State Science and Technologyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDFTen_US
dc.subjectTiO2en_US
dc.subjectRutileen_US
dc.subjectZinc Phthalocyanineen_US
dc.subjectMetal free phthalocyanineen_US
dc.subjectHeterostructureen_US
dc.titleAdsorption of Phthalocyanines on Stoichiometric and Reduced Rutile TiO2(110)en_US
dc.typeArticleen_US

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