Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (1 1 1) hydroxylated surface: The importance of H-bonding interactions

- Favorable energies results in optimum four adsorption geometries.
- Silanols are partially weakening and establish H-bonds with polar groups of 5-FU drug.
- Dispersion forces approach the 5-FU molecule toward the surface.
- Electron exchange is presented after adsorption.
- H-bonds stabilize the molecule playing significant role in the adsorption mechanism.