Chemisorption of thiol-functionalized metallocene molecules on Si(111)-Ag root 3 X root 3 surface: A density functional theory study

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dc.contributor.authorÖzkaya, Sibel
dc.contributor.authorDemirel, Gökçen Birlik
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:18:31Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:18:31Z
dc.date.issued2016
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractHerein, chemical adsorption properties of the thiol-functionalized metallocene molecules [M(C5H4SH)(2)] on Si(111)-Ag root 3 x root 3 surface were investigated using density functional theory calculation. For this purpose, thiol-modified ferrocene [Fe(C5H4SH)(2)], osmocene [Os(C5H4SH)(2)], and ruthenocene [Ru(C5H4SH)(2)] molecules were attached on the surface via two different binding models. The more favorable chemical binding energies of [Fe(C5H4SH)(2)], [Os(C5H4SH)(2)], and [Ru(C5H4SH)(2)] molecules were calculated as 23.42, 22.15, and 22.00 eV, respectively. The results showed that the adsorption energies of metallocene molecules change independently by increasing the radius of metal ions where on going down the group of the periodic table. The calculated adsorption energies showed that [Fe(C5H4SH)(2)] molecule was more stable on the Si(111)-Ag root 3 x root 3 surface. By calculating the electronic band structure for metallocene/Si(111)-Ag root 3 x root 3 surfaces, we identified a flat dispersion band in a part of the surface Brillouin zone.
dc.identifier.doi10.1002/qua.25020
dc.identifier.endpage41en_US
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage35en_US
dc.identifier.urihttps://doi.org/10.1002/qua.25020
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4887
dc.identifier.volume116en_US
dc.identifier.wosWOS:000367384300005
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-Blackwell
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectFerrocene
dc.subjectOsmocene
dc.subjectRuthenocene
dc.subjectDFT Calculation
dc.subjectChemisorption
dc.subjectSi(111)-Ag root 3 x root 3 surface
dc.titleChemisorption of thiol-functionalized metallocene molecules on Si(111)-Ag root 3 X root 3 surface: A density functional theory study
dc.typeArticle

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