A first-principles study of pristine and Al-doped activated carbon interacting with 5-Fluorouracil anticancer drug

ROMÁN, G.; NOSEDA GRAU, E.; DÍAZ COMPAÑY, A.; BRIZUELA, G.; JUAN, A.; SIMONETTI, S.

The European Physical Journal E

Soft Matter and Biological Physics

Año: 2018 vol. 41

1292-8941

The adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activatedcarbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FUmolecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance.The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule showsstrong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transferson the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our studysuggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polaratoms of the adsorbate, hence improving its adsorption properties.