density functional theory study of the behavior of carbon nano cone, bp nano cone and csi nano cone as nano carriers for 5-fluorouracil anticancer drug in water

in this work, the electronic properties of bp and csi nano cones have been investigated by self-consistent reaction field (scrf) method in water solvent at b3pw91/6-31g (d,p) level of dft theory for study of for interactions of 5-fluorouracil anticancer drug with theses nano cones. the percent of change of energy gap (%δeg) shows that the complex formation of 5-fluorouracil with bp nano cone is more suitable.