In the present research, the adsorption and release of chlormethine (CM) drug on the B24O24 nanocage have been reported in the water media and gas phase at GGA/PBE/DNP computational level. The interaction between B24O24 nanocage and CM drug shows that adsorptions of the chlormethine on B24O24 nanocage for the most stable complexes are−1.47 to−1.36 eV in the gas phase and water media, respectively. The CM adsorption caused a notable change in the band gap (Eg) and work function (Φ) of the B24O24 nanocage in the studied complexes. The binding of chlormethine to B24O24 also signifcantly increased the polarity of the drug carrier, which is a desirable property for drug delivery in biological environments. CM drugs can be released from the nanocage in the presence of an external electric feld along the X-axis direction. The present study results show that the B24O24 nanocage is a possible carrier for delivering chlormethine drugs
