In this work, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of some corticosteroid drugs (clobetasol, beclometasone, prednisolone, and methylprednisolone) on the surface of C60 nano-fullerene using density functional theory (DFT) at B3LYP/6-31G (d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, energy gap, adsorption […]
Phosphorene nanoribbon (PNR) is a two-dimensional crystalline substance possessing semiconductor property, which makes it a new promising gas sensor. The gas sensing performance significantly depends on the adsorption mechanism and the strength of bonding between gas molecules and phosphorene atoms. Adsorption of a gas molecule onto PNR can be investigated through different parameters, such as […]