Influence of encapsulated transition metal atoms on the hydrophilic properties of C84 fullerene: A computational study

Abstract

Fullerenes possess unique properties that make them promising for biomedical applications, but their hydrophobicity often leads to aggregation and cytotoxicity, limiting their potential. To address this, we employed molecular dynamics simulations to study the impact of encapsulated cobalt, iron, nickel, and titanium atoms on the hydrophilicity of C₈₄ fullerenes. The results demonstrate that encapsulating metal atoms increases the dipole moment and Gibbs free energy of solvation, significantly enhancing water solubility. Among the tested metals, titanium-encapsulated fullerenes exhibit the highest hydrophilicity. These insights advance the understanding of metal-encapsulated fullerenes and offer strategies to improve their stability and biocompatibility for biomedical use.