Li@C60 complexes with amino acids: A theoretical analysis

In this work, we explore the ability of the Li@C60 fullerene to interact with amino acids at the DFT-BLYP/DND level of theory. The calculations suggest that the most favorable interactions of the fullerene is with arginine, leucine, and tryptophan which is related to the backbone structure of the corresponding amino acids. We propose correlations of the dissociation energies, HOMO/LUMO band gaps in relation to the computed quantum chemical behavior.