Sensing of Lomustine Drug by Pure and Doped C۴۸ Nanoclusters: DFT Calculations

Interaction of lomustine with pure C۴۸ and Al-, Si-, Ge-, and Ga-doped C۴۷ nanoclusters was reviewed. The calculation was done using density functional theory (DFT) with the GAMESS software to find an efficient sensor for lomustine detection. The adsorption energy of pure C۴۸ was about -۳.۳۵ kcal mol-۱. The results indicated weak interaction and sensitivity in the lomustine/C۴۸ complex. In addition, lomustine was adsorbed on the Si-, Al-, Ge-, and Ga-doped C۴۷ nanoclusters. Thermodynamic calculations were shown the interaction between lomustine and Si-, Al-, Ge-, and Ga-doped C۴۷ are spontaneous and exothermic. Although Si-, Al-, Ge-, and Ga-doped C۴۷ demonstrated strong adsorption, only sensitivity increased in Al-doped C۴۷ (reduced from ۱.۸۰ eV in Al-doped C۴۷ to ۰.۷۵ eV in complex form). Furthermore, Al-doped C۴۷ showed a convenient short recovery time. It was concluded that the Al-doped C۴۷ nanocluster is a good candidate for identifying lomustine drug.