Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition

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dc.contributor.author Muz, İskender
dc.date.accessioned 2021-05-27T08:43:27Z
dc.date.available 2021-05-27T08:43:27Z
dc.date.issued 2018-05-24
dc.identifier.uri http://hdl.handle.net/20.500.11787/1791
dc.description.abstract In this study, we studied the structural and electronic properties in the (n = 0–5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8, Si, , , and stoichiometries at the B3LYP/3-21G level of theory. The lowest isomers were recalculated at the CCSD(T)/CBS//B3LYP/6-311++G∗∗ level of theory. It was shown that structure is more stable than the other structures with high ionization potential and HOMO-LUMO energy gap. We also showed the 2D-3D that transition, which occurs only at n = 3, is due to stronger C–C bonds compared to weaker C–Si and Si–Si bonds. The results were found in good agreement with available experimental findings. tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier tr_TR
dc.relation.isversionof 10.1016/j.ica.2018.03.008 tr_TR
dc.rights info:eu-repo/semantics/restrictedAccess tr_TR
dc.subject Ab-initio calculations tr_TR
dc.subject Structural stability tr_TR
dc.subject 2D-3D transition tr_TR
dc.subject Chemical bonding tr_TR
dc.title Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition tr_TR
dc.type article tr_TR
dc.relation.journal Inorganica Chimica Acta tr_TR
dc.contributor.department Nevşehir Hacı Bektaş Veli Üniversitesi, eğitim fakültesi, matematik ve fen bilimleri eğitmi bölümü tr_TR
dc.contributor.authorID 33985 tr_TR
dc.identifier.volume 477 tr_TR
dc.identifier.startpage 318 tr_TR
dc.identifier.endpage 325 tr_TR


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