First-principles investigation of the interaction between endohedral metallo [60] fullerene with glycine amino acid

Density Functional Theory (DFT) calculations were used to investigate the possibility of formation of complexes between glycine and Li-doped C60 (Li@C60) fullerene and compared with those of pure C60 fullerene. It has been shown that the binding of glycine to Li@C60 fullerene generated the most stable complexes via its carbonyl oxygen (O) active site, with binding energy of about -18.24 kcal/mol. Our first-principles calculation results reveal also that heavier alkali metal atoms such as K cause a weaker interaction between the glycine molecule and alkali metal-doped fullerenes in comparison with the lighter atoms, Li in this work. Thus, Li-doped fullerenes could be a promising material for drug delivery and energy storage.