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dc.contributor.authorPerkgöz, Nihan Kosku
dc.contributor.authorSevik, Cem
dc.date.accessioned2019-10-21T20:12:13Z
dc.date.available2019-10-21T20:12:13Z
dc.date.issued2014
dc.identifier.issn0957-4484
dc.identifier.issn1361-6528
dc.identifier.urihttps://dx.doi.org/10.1088/0957-4484/25/18/185701
dc.identifier.urihttps://hdl.handle.net/11421/20427
dc.descriptionWOS: 000334363600007en_US
dc.descriptionPubMed ID: 24737253en_US
dc.description.abstractElectronic, vibrational, and thermodynamic properties of different graphyne structures, namely alpha-, ss-, gamma-, and 6, 6, 12-graphyne, are investigated through first principles- based quasi-harmonic approximation by using phonon dispersions predicted from density- functional perturbation theory. Similar to graphene, graphyne was shown to exhibit a structure with extraordinary electronic features, mechanical hardness, thermal resistance, and very high conductivity from different calculation methods. Hence, characterizing its phonon dispersions and vibrational and thermodynamic properties in a systematic way is of great importance for both understanding its fundamental molecular properties and also figuring out its phase stability issues at different temperatures. Thus, in this research work, thermodynamic stability of different graphyne allotropes is assessed by investigating vibrational properties, lattice thermal expansion coefficients, and Gibbs free energy. According to our results, although the imaginary vibrational frequencies exist for ss-graphyne, there is no such a negative behavior for alpha-, ss-, gamma-, and 6, 6, 12-graphyne structures. In general, the Gruneisen parameters and linear thermal expansion coefficients of these structures are calculated to be rather more negative when compared to those of the graphene structure. In addition, the predicted difference between the binding energies per atom for the structures of graphene and graphyne points out that graphyne networks have relatively lower phase stability in comparison with the graphene structures.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [TUBITAK 113F096]; Anadolu University [BAP-1306F261, BAP-1306F174]en_US
dc.description.sponsorshipWe would like to thank the ULAKBIM High Performance and Grid Computing Center for a sufficient time allocation for our projects. CS particularly acknowledges the support from the Scientific and Technological Research Council of Turkey (TUBITAK 113F096) and Anadolu University (BAP-1306F261) for this project. NKP particularly acknowledges the support from Anadolu University (BAP-1306F174) for this project.en_US
dc.language.isoengen_US
dc.publisherIOP Publishing LTDen_US
dc.relation.isversionof10.1088/0957-4484/25/18/185701en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectThermal Expansion Coefficienten_US
dc.subjectGrapheneen_US
dc.subjectGraphyneen_US
dc.subjectQuasi Harmonic Theoryen_US
dc.titleVibrational and thermodynamic properties of alpha-, ss-, gamma-, and 6, 6, 12-graphyne structuresen_US
dc.typearticleen_US
dc.relation.journalNanotechnologyen_US
dc.contributor.departmentAnadolu Üniversitesi, Mühendislik Fakültesi, Elektrik ve Elektronik Mühendisliği Bölümüen_US
dc.identifier.volume25en_US
dc.identifier.issue18en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorSevik, Cem


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