Adsorption behavior of pristine, Al-, and Si-doped carbon nanotubes upon 5-fluorouracil

[Display omitted] •Al- and Si-doped carbon nanotubes (CNTs) are studied for their adsorption behavior upon 5-Fluorouracil (5-FU) using density functional theory (DFT) method.•5-FU can be physically adsorbed to the wall of CNT (−5.79 kcal mol−1), while a chemisorption occurs between 5-FU molecule and doped CNTs (−29.2 and −40 kcal mol−1, respectively).•Our results suggest that Al- and Si-doping is an efficient method to improve CNT drug delivery properties. For the first time, we have investigated the interaction between pristine and doped carbon nanotubes (CNTs), and 5-fluorouracil (5-FU) using density functional theory (DFT) method. Geometry optimization, vibrational frequencies, frontier molecular orbital gaps as well as NMR, NBO, and AIM analyses were employed at M06-2X/6-31G(d,p) level. While weak adsorption occurs for 5-FU with pristine CNT (−5.79 kcal mol−1), the 5-FU molecule tends to be chemisorbed to doped CNTs (−40 and −29.2 kcal mol−1 upon Al- and Si-doping, respectively). Our results suggest that Al-doped CNTs is expected to have promising application in the field of drug delivery.