Investigation of structural and electronic properties of N2O4 adsorbed on C20 fullerene

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dc.authorid0000-0002-4071-9285
dc.contributor.authorDemiray, Ferhat
dc.date.accessioned2021-06-23T19:54:02Z
dc.date.available2021-06-23T19:54:02Z
dc.date.issued2020
dc.departmentBAİBÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractWe report density functional theory calculations for structural and electronic properties of N2O4 adsorbed on C-20 fullerene. At the beginning of the study, the isomers of N2O4 molecule were obtained and their structural properties were investigated. Our total energy calculations showed that the sym-N2O4 has lower energy than the other isomers. Therefore, it was selected as the most stable isomer of all. The structural properties of N2O4 isomers determined in this study were in agreement with previous studies. Various possible adsorption geometries were taken into consideration during the adsorption process of the N2O4 molecule onto the fullerene surface. The most stable four structures were obtained without any constraints by performing full structural optimizations. The adsorption energies of these optimized stable structures were calculated as - 3.16, - 3.35, - 3.27, and - 3.18 eV for LDA and - 2.26, - 2.61, - 2.51, and - 2.27 eV for PBE. These calculated values showed that the adsorption process can be evaluated as a chemisorption. GapHL values were calculated as 1.46, 1.41, 1.21, and 1.28 eV for LDA and 1.45, 0.34, 0.86, and 1.25 eV for PBE. The results obtained in this study regarding the N2O4 adsorption onto the C-20 surfaces can be expected to guide future experimental and theoretical studies related to new hybrid semi-conductor material.en_US
dc.identifier.doi10.1016/j.diamond.2020.107836
dc.identifier.issn0925-9635
dc.identifier.issn1879-0062
dc.identifier.scopus2-s2.0-85084086091en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.diamond.2020.107836
dc.identifier.urihttps://hdl.handle.net/20.500.12491/10390
dc.identifier.volume107en_US
dc.identifier.wosWOS:000540199900021en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemiray, Ferhat
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofDiamond And Related Materialsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDinitrogen Tetraoxideen_US
dc.subjectFullereneen_US
dc.subjectDenisty Functional Theory Calculationsen_US
dc.subjectElectronic Structureen_US
dc.titleInvestigation of structural and electronic properties of N2O4 adsorbed on C20 fullereneen_US
dc.typeArticleen_US

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