Quantum molecular dynamics calculations and experimental Raman spectra confirm the proposed structure of the odd-numbered dimeric fullerene C-119

A first-principles quantum molecular dynamics (QMD) method and a bond polar izability model, whose parameters were optimized on the basis of C-60 data, have been used to calculate theoretical Raman spectra for four possible lo w-energy isomers of the odd-numbered dimeric fullerene C-119 produced by th ermolysis of C-60 oxides. Comparison of the calculated and experimentally d etermined spectra provides strong evidence that the structure obtained by t hermolysis is indeed the thermodynamically most stable isomer with C-2 symm etry, as proposed earlier on the basis of semiempirical molecular modeling and C-13-NMR spectroscopy. This isomer has the structure originally predict ed for C-119 on the basis of QMD simulations. (C) 1999 American Institute o f Physics. [S0021-9606(99)01324-0].