Computational Modeling of the Functionalization of C60 and Its Doped Derivatives with a Novel Arylalkanone

The functionalization of molecules on C60 is a promising engineering approach, as non-covalently governed fullerene surfaces facilitate reversible host–guest recognition, tunable electronic communication, and conformationally adaptive molecular adsorption. In this work, spin-resolved simulations using density functional theory (DFT) were conducted to examine the interaction between a newly identified arylalkanone isolated from the medicinal species Myristica ceylanica and the nanocarbon framework of C60 fullerene, including doped configurations incorporating group III elements (B, Al, Ga, In and Tl). The results indicate that the arylalkanone binds to pristine C60 through an exothermic, energetically favourable binding process, supporting thermodynamically viable molecular uptake. Among the doped models, B substitution exhibits the greatest overall thermodynamic preference; however, Al doping produces the most pronounced enhancement in binding energy, identifying the Al-doped configuration as the most effective surface-uptake architecture in relative terms. Across all complexes, a small amount of charge transfer is noted, signifying weak yet persistent electronic coupling between the ligand and the carbon carrier. Additionally, all doped fullerenes demonstrate induced magnetic behaviour, a property of increasing relevance in spintronics research, suggesting that these complexes may hold future value in spin-dependent electronic and molecular-recognition-guided nanoscale biomedical engineering.