MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

ALVER Ö., PARLAK C., Ramasami P.

ADSORPTION SCIENCE & TECHNOLOGY, vol.36, no.1-2, pp.788-796, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 36 Issue: 1-2
  • Publication Date: 2018
  • Doi Number: 10.1177/0263617417722922
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.788-796
  • Keywords: C20 fullerene, binding energy, chemical stability, density functional theory, C-20, CARBON, STABILITY, ISOMERS, C-60
  • Anadolu University Affiliated: Yes


Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable interaction mechanisms between C20, B-, Si-, Al-, Ga-doped C20 and 1,4-diformylpiperazine (1,4-dfp) were studied by employing density functional theory (DFT) in both the gas phase and water as the solvent. Stabilities of the investigated complexes were discussed based on the binding energy and electronic properties such as band gap energy, chemical hardness and electrophilicity index. It is found that doped complexes are more stabilized in water compared to the gas phase. However, the interaction between C20 and 1,4-dfp weakens upon the introduction of water as the solvent.