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 |
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dc.publisher |
Elsevier |
tr_TR |
dc.relation.isversionof |
10.1016/j.ica.2018.03.008 |
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dc.rights |
info:eu-repo/semantics/restrictedAccess |
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dc.subject |
Ab-initio calculations |
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dc.subject |
Structural stability |
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dc.subject |
2D-3D transition |
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dc.subject |
Chemical bonding |
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dc.title |
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.type |
article |
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dc.relation.journal |
Inorganica Chimica Acta |
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dc.contributor.department |
Nevşehir Hacı Bektaş Veli Üniversitesi, eğitim fakültesi, matematik ve fen bilimleri eğitmi bölümü |
tr_TR |
dc.contributor.authorID |
33985 |
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dc.identifier.volume |
477 |
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dc.identifier.startpage |
318 |
tr_TR |
dc.identifier.endpage |
325 |
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