A First-Principles evaluation on the interaction of 1,3,4-Oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes

Basit öğe kaydını göster

dc.contributor.author Muz, İskender
dc.date.accessioned 2021-05-27T09:23:55Z
dc.date.available 2021-05-27T09:23:55Z
dc.date.issued 2021-08-01
dc.identifier.citation Muz, İ., & Kurban, M. (2021). A first-principles evaluation on the interaction of 1, 3, 4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes. Journal of Molecular Liquids, 335, 116181. tr_TR
dc.identifier.uri http://hdl.handle.net/20.500.11787/1802
dc.description.abstract In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes were examined by density functional theory (DFT) for the first time. The results demonstrate that doping B, Al, Ga atoms on C60 enhance the chemical reactivity, however, reduces the electronic sensitivity toward the oxadiazole. Besides, doping B, Al, Ga atoms bring about a rise in the adsorption energy and energy gap. The highest adsorption capacity was calculated by doping Al, which is about −42.78 kcal.mol−1. The WBI and FBO analyses indicate that possible bonding interactions with N or O atoms in the oxadiazole produce a considerable change in charge carrier mobility which in line with the map of electron density. From the RDG analysis, the interaction between the oxadiazole and Al-doped C60 is in a strong interaction region, whereas B- and Ga-doped C60 are weak. The sensing capability of these systems tends to weaken by doping B, Al, Ga atoms. tr_TR
dc.language.iso eng tr_TR
dc.publisher Elsevier tr_TR
dc.relation.isversionof 10.1016/j.molliq.2021.116181 tr_TR
dc.rights info:eu-repo/semantics/restrictedAccess tr_TR
dc.subject C60 fullerenes tr_TR
dc.subject 1,3,4-oxadiazole tr_TR
dc.subject Surface interactions tr_TR
dc.subject Electronic sensitivity tr_TR
dc.subject DFT tr_TR
dc.title A First-Principles evaluation on the interaction of 1,3,4-Oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes tr_TR
dc.type article tr_TR
dc.relation.journal JOURNAL OF MOLECULAR LIQUIDS 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 335 tr_TR
dc.identifier.startpage 116 tr_TR
dc.identifier.endpage 181 tr_TR


Bu öğenin dosyaları

Dosyalar Boyut Biçim Göster

Bu öğe ile ilişkili dosya yok.

Bu öğe aşağıdaki koleksiyon(lar)da görünmektedir.

Basit öğe kaydını göster