Metallo[Endo]fullerene-SWNT interactions: A theoretical study

In this study we have investigated the interaction of M@C60 (M = H, Li, Na, K, Be, Mg, Ca) with a (16,0) Zigzag SWNT using Density Functional Theory (DFT) calculations. The calculations reveal that in all the computed cases the metallo-endofullerene M@C60 complexes with the nanotubes are more stable than without internal cation species. Structural, electronic, vibrational and energetic descriptions of various fullerene-SWNT frameworks will also be shown and discussed. The physical nature of the interaction has been addressed and potential applications discussed.