Author/Authors :
Shulga، نويسنده , , Y.M. and Martynenko، نويسنده , , V.M. and Baskakov، نويسنده , , S.A. and Trukhanenok، نويسنده , , A.N. and Anokhin، نويسنده , , E.M. and Maksimychev، نويسنده , , A.V. and Khasanov، نويسنده , , S.S. and Belay، نويسنده , , K.G. and Weatherford، نويسنده , , C.A. and Gutsev، نويسنده , , G.L.، نويسنده ,
Abstract :
C60 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)0.23C60 and possesses an fcc lattice. We also performed optimizations of the C60 + C2H2 complex using density functional theory with the generalized gradient approximation. Two complexes were studied corresponding to acetylene chemisorbed by or inserted inside C60. Both complexes do correspond to local minima that are lower than the dissociation limit to C60 and C2H2. However, these complexes were not observed in experiment most likely because of their high energy barriers.
