Exploring the adsorption ability with sensitivity and reactivity of C 12 -B 6 N 6 , C 12 -Al 6 N 6 , and B 6 N 6 -Al 6 N 6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis.

The DFT study on the adsorption behaviour of the C 24 , B 12 N 12 , and Al 12 N 12 nanocages and their heteronanocages towards the anticancer drug cisplatin (CP) was performed in gas and water media. Among the three pristine nanocages, Al 12 N 12 exhibited high adsorption energy ranging from -1.98 to -1.63 eV in the gas phase and -1.47 to -1.39 eV in water media. However, their heterostructures C 12 -Al 6 N 6 and B 6 N 6 -Al 6 N 6 showed higher interaction energies (-2.22 eV and -2.14 eV for C 12 -Al 6 N 6 and B 6 N 6 -Al 6 N 6 ) with a significant amount of charge transfer. Noteworthy variations in electronic properties were confirmed by FMO analysis and DOS spectra analysis after the adsorption of the cisplatin drug on B 12 N 12 and B 6 N 6 -Al 6 N 6 nanocages. Furthermore, an analysis of quantum molecular descriptors unveiled salient decrement in global hardness and increments in electrophilicity index and global softness occurred after the adsorption of CP on B 12 N 12 and B 6 N 6 -Al 6 N 6 . On the other hand, the above-mentioned fluctuations are not so noteworthy in the case of the adsorption of CP on Al 12 N 12 , C 12 -B 6 N 6 , and C 12 -Al 6 N 6 . Concededly, energy calculation, FMO analysis, ESP map, DOS spectra, quantum molecular descriptors, dipole moment, COSMO surface analysis, QTAIM analysis, and work function analysis predict that B 12 N 12 and B 6 N 6 -Al 6 N 6 nanocages exhibit high sensitivity towards CP drug molecules.