Structural and electronic properties of cyanide-coated fullerene C-20@(CN)(n) (n=0-20): an ab initio approach

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dc.authorid0000-0002-4071-9285
dc.authorid0000-0003-4410-0831
dc.authorid0000-0002-5329-2815
dc.contributor.authorDemiray, Ferhat
dc.contributor.authorSıdır, İsa
dc.contributor.authorSıdır, Yadigar Gülseven
dc.date.accessioned2021-06-23T19:43:13Z
dc.date.available2021-06-23T19:43:13Z
dc.date.issued2016
dc.departmentBAİBÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractDensity functional theory calculations at the LDA level have been performed to investigate the geometrical structure, stabilities and electronic properties of cyanide-coated fullerene C-20@(CN)(n), with n = 0-20 in the ground state. From the binding energy, dissociation energy and second-order energy, even-number-coated fullerenes are more stable than odd-number ones. C-20 has been successfully coated with electron-withdrawing group CN, achieving fullerene electron acceptors which have low-LUMO levels. The lowest LUMO value obtained for C-20@(CN)(12) is -5.89 eV, which is comparable with or lower than that of C-60 and C-60@(CN)(2) fullerenes. Each of the cyanide coatings makes the fullerenes more stable with a larger HOMO-LUMO gap. Designed cyanide-coated fullerene compounds are promising and progressive to achieve a wider range of donor materials and high efficiencies in organic photovoltaic devices.en_US
dc.identifier.doi10.1140/epjp/i2016-16250-0
dc.identifier.issn2190-5444
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-84981225223en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1140/epjp/i2016-16250-0
dc.identifier.urihttps://hdl.handle.net/20.500.12491/8722
dc.identifier.volume131en_US
dc.identifier.wosWOS:000400172300001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemiray, Ferhat
dc.language.isoenen_US
dc.publisherSpringer Heidelbergen_US
dc.relation.ispartofEuropean Physical Journal Plusen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectC-20@(CN)(n) (n=0-20)en_US
dc.subjectLow-LUMO
dc.subjectLDA
dc.titleStructural and electronic properties of cyanide-coated fullerene C-20@(CN)(n) (n=0-20): an ab initio approachen_US
dc.typeArticleen_US

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