THE ADSORPTION BEHAVIOUR OF ASPIRIN MOLECULE ON FULLERENES BY DFT CALCULATIONS

Dalgıç S. Ş., Yılmaz M., Kandemirli F.

TURKISH PHYSICAL SOCIETY 41st INTERNATIONAL PHYSICS CONGRESS, Muğla, Türkiye, 1 - 05 Eylül 2025, ss.91, (Özet Bildiri)

  • Yayın Türü: Bildiri / Özet Bildiri
  • Basıldığı Şehir: Muğla
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.91
  • Yıldız Teknik Üniversitesi Adresli: Evet

Özet

In this study, we have compared the Aspirin (AS) molecule adsorption on manganese (Mn) doped boron fullerene (MnB39) with those obtained on pure and doped carbon fullerenes.  For this purpose, the adsorption energies (Eads) of the AS molecule in the gas phase were calculated for different adsorption sites and doping configurations. In order to develop of drug delivery methods on fullerenes for AS molecule and to determine the drug-delivery capabilities of boron fullerenes, the physicochemical features of fullerenes was determined. It has been found that the AS molecule is weakly adsorbed on pure carbon fullerenes compared to boron fullerenes. The size dependence of the desorption of the AS molecule from fullerenes is discussed.