Equilibrium structure of CuO and CuS using the interionic force model

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dc.authorwosidcanan, cem/Y-7890-2019
dc.contributor.authorDalgic, S. Senturk
dc.contributor.authorCanan, C.
dc.contributor.authorCaliskan, M.
dc.date.accessioned2024-06-12T10:58:57Z
dc.date.available2024-06-12T10:58:57Z
dc.date.issued2007
dc.departmentTrakya Üniversitesien_US
dc.description5th International Romanian Conference on Advanced Materials -- SEP 11-14, 2006 -- Bucharest, ROMANIAen_US
dc.description.abstractThe molecular structure of monomeric CuO and CuS has been determined by recent quantum chemical calculations and electron diffraction experiments. In the present work, the molecular dynamics of the interionic force model has been applied to obtain the equilibrium structure of these molecules. The equilibrium bond lengths and bond angles obtained have compared with the experimental data and reported values. It has been noted that the theoretical methods applied so far are mostly based on density functional theory and the reported results were much away from the experimental values. The results obtained in this work, are the overall agreement with experimental values. The partial pair distribution functions have been calculated with the HNC approximation using the interatomic pair potentials determined by the presented model.en_US
dc.description.sponsorshipE-MRS,ROMANIAN ACAD,Romanian Mat Sci Crystal Growth Soc,Natl Ctr Phys, Fac Phys,Bucharest Univ,Natl Inst Mat Phys,Univ Constanta,Inst R & D Optoelect,Bucharest & Minist Educ Res,Adv Res Inst Elect Engnen_US
dc.identifier.endpage1722en_US
dc.identifier.issn1454-4164
dc.identifier.issn1841-7132
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-38549106146en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage1719en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20265
dc.identifier.volume9en_US
dc.identifier.wosWOS:000247153900027en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherNatl Inst Optoelectronicsen_US
dc.relation.ispartofJournal Of Optoelectronics And Advanced Materialsen_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCuoen_US
dc.subjectCusen_US
dc.subjectInterionic Force Modelen_US
dc.subjectElectronic-Structureen_US
dc.subjectSimulation-Modelen_US
dc.subjectShell-Modelen_US
dc.subjectMgoen_US
dc.subjectMoleculesen_US
dc.subjectAluminumen_US
dc.subjectOxideen_US
dc.titleEquilibrium structure of CuO and CuS using the interionic force modelen_US
dc.typeConference Objecten_US

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