THE ROLE OF ENDOHEDRAL TRANSITION METAL ATOMS IN ENHANCING THE HYDROPHILITY OF CARBON NANOTUBES
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Carbon nanotubes (CNTs) are currently used as promising materials in biomedicine, including cancer treatment. Due to the
hydrophobic nature of pristine CNTs, they can have a cytotoxic effect on cells, which limits their practical application in
biomedicine. The toxicity of CNTs can be decreased by increasing their hydrophilicity. Thus, in this work, computer simulations
were carried out to study the influence of endohedral nickel atoms and functional groups on the hydrophilicity of CNTs, which is
not yet fully understood. The simulation results showed that the introduction of endohedral nickel atoms into CNT and the
attachment of functional groups lead to an increase in the dipole moment of CNT, as well as its interaction energy with water.
This, in turn, can result in a drop in the toxicity of CNT.
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