Adsorption behavior of letrozole on pure, Ge- and Si-doped C₆₀ fullerenes: a comparative DFT study

Adsorption properties of letrozole onto pure, Ge- and Si-doped C₆₀ fullerene in different states were calculated using density functional theory calculations using the B3PW91 method and 6-311G(d, p) standard basis set in gas and solution phase. Our results indicated physisorption interaction in letrozole/C₆₀. To achieve better results, letrozole was adsorbed onto Ge- and Si-doped C₆₀ in four different states. However, sensitivity can be increased in the presence of Ge and Si doping, but Si doping indicated strong adsorption. Calculation in the solution phase (water as solvent) revealed a significant increase in the adsorption energy. It is predicted that letrozole incorporating Si-doped C₆₀ can be extended as a drug delivery system. Graphic abstract: