Strong adsorption of Al-doped carbon nanotubes toward cisplatin

Highlights: • The cisplatin molecule can be strongly adsorbed onto the Al-doped (7, 7) CNTs through its Pt atom. • There is a certain relationship between adsorption energy and symmetry variation of Al-doped CNTs. • Al-doped CNTs is a kind of potential high quality delivery carrier for anticancer drug cisplatin. The adsorption of cisplatin molecule on Al-doped CNTs is investigated using density functional theory. The obtained results indicate that Al-doped carbon nanotubes can strongly absorb cisplatin. After absorbing cisplatin, the symmetry of CNTs has some changes. We innovatively defined a parameter of symmetry variation which relates to the adsorption. By analyzing the electronic structure, it can be concluded that under the circumstance that cisplatin was absorbed by Al-doped CNTs through aluminum atom of Al-doped CNTs. In conclusion, Al-doped CNTs is a kind of potential delivery carrier with high quality for anticancer drug cisplatin.