Synthesis and properties of C60 fullerite intercalated by acetylene

C-60 fullerite intercalated by acetylene was synthesized for the first time and studied by a number of experimental methods. It is found that the intercalate obtained corresponds to (C2H2)(0.23)C-60 and possesses an fcc lattice. We also performed optimizations of the C-60 + C2H2 complex using density functional theory with the generalized gradient approximation. Two complexes were studied corresponding to acetylene chemisorbed by or inserted inside C-60. Both complexes do correspond to local minima that are lower than the dissociation limit to C-60 and C2H2. However, these complexes were not observed in experiment most likely because of their high energy barriers. Published by Elsevier B.V.