Synthesis and properties of C 60 fullerite intercalated by acetylene

• Published in: Chemical physics letters Vol. 483; no. 1; pp. 115 - 119
• Main Authors: Shulga, Y.M., Martynenko, V.M., Baskakov, S.A., Trukhanenok, A.N., Anokhin, E.M., Maksimychev, A.V., Khasanov, S.S., Belay, K.G., Weatherford, C.A., Gutsev, G.L.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 24.11.2009
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2009.10.048

C 60 fullerite intercalated by acetylene is synthesized for the first time and its properties are studied by experimental and theoretical methods. 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 (C 2H 2) 0.23C 60 and possesses an fcc lattice. We also performed optimizations of the C 60 + C 2H 2 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 C 2H 2. However, these complexes were not observed in experiment most likely because of their high energy barriers.