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In this work, a host–guest system was designed to explore the adsorption and sensitivity of the Al – and Ga-doped BNNT to the Cytarabine (CYT) and gemcitabine (GEM) drugs at Grimme-corrected M06-2X/6-31 + G(d) level of theory in the gas phase and water solvent. Both CYT and GEM drugs are chemisorbed on doped BNNTs with dispersion-corrected adsorption energies of – 35.0 (−14.0) to – 66.0 (−50) kcal/mol for CYT and – 27.0 (−17.0) to – 68.0 (−40.0) kcal/mol for GEM in the gas (water) media. Our population analysis reveals that charge transfer occurs from drugs to doped-BNNTs. An increase in CT values on going from CYT2(GEM2) based complexes to CYT1(GEM1) based ones is in good agreement with the increase in adsorption energies. Despite the long recovery time for drug desorption, some CYT2(GEM2) based complexes show small recovery times, indicating the potential use of doped BNNTs as nano-carriers. Furthermore, the decrease in H-L gap by 25% to 43% in Al-BNNT-based complexes and 32% to 49% in Ga-BNNT ones suggests that Al(Ga)-BNNTs can be utilized for sensing CYT and GEM drugs.

Assessing the performance of Al- and Ga-doped BNNTs for sensing and delivering Cytarabine and Gemcitabine anticancer drugs: a M06-2X study