A first-principles evaluation on the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C-60 fullerenes

Muz I., Kurban M.

JOURNAL OF MOLECULAR LIQUIDS, cilt.335, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 335
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molliq.2021.116181
  • Dergi Adı: JOURNAL OF MOLECULAR LIQUIDS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: C-60 fullerenes, 1,3,4-oxadiazole, Surface interactions, Electronic sensitivity, DFT, CARBON NANOMATERIALS, GRAPHENE, DFT, REDUCTION, NITROGEN, ADSORPTION, NANOTUBES, MOLECULES, SENSORS, DESIGN
  • Ankara Üniversitesi Adresli: Hayır

Özet

In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C-60 fullerenes were examined by density functional theory (DFT) for the first time. The results demonstrate that doping B, Al, Ga atoms on C-60 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 similar to 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 C-60 is in a strong interaction region, whereas B- and Ga-doped C-60 are weak. The sensing capability of these systems tends to weaken by doping B, Al, Ga atoms. (C) 2021 Elsevier B.V. All rights reserved.