title: Entrapped bonded hydrogen in a fullerene: the five-atom cluster Sc3CH in C80.
abstract: The synthesis and characterisation of the new endohedral cluster fullerene Sc(3)CH@C(80) is reported. The encapsulation of the first hydrocarbon cluster inside a fullerene was achieved by the arc burning method in a reactive CH(4) atmosphere. The extensive characterisation by mass spectrometry (MS), high- pressure liquid chromatography (HPLC), (45)Sc NMR, electron spin resonance (ESR), UV/Vis-NIR and Raman spectroscopy provided the experimental evidence for the caging of the five-atom Sc(3)CH cluster inside the C(80) cage isomer with icosahedral symmetry. The proposed new structure was confirmed by DFT calculations, which gave a closed shell and large energy gap structure. Thus a pyramidal Sc(3)CH cluster and the I(h)-C(80) cage were shown to be the most stable configuration for Sc(3)CH@C(80) whereas alternative structures give a smaller bonding energy as well as a smaller energy gap.
authors.affiliation: Group of Electrochemistry and Conducting Polymers, Leibniz-Institute for Solid State and Materials Research Dresden, P.O. Box 270116, 01171 Dresden, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Krause
authors.forename: Frank
authors.initials: F
authors.lastname: Ziegs
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Popov
authors.forename: Lothar
authors.initials: L
authors.lastname: Dunsch