Search

The present investigation reports on the interaction of M@C60(M = Be, Mg, Ca) with solvents (H2O, CH3OH, HF, NH3) using Density Functional Theory calculations. Our computations reveal that the interaction of the fullerene species increases when endohedral metal atoms are inserted into its cavity. The most profound interaction of the fullerene systems is with water and hydrogen fluoride. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [ABSTRACT FROM AUTHOR]

Abstract: 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. [Copyright &y& Elsevier]