화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.24, 11768-11778, 1999
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 polarizability model, whose parameters were optimized on the basis of C-60 data, have been used to calculate theoretical Raman spectra for four possible low-energy isomers of the odd-numbered dimeric fullerene C-119 produced by thermolysis of C-60 oxides. Comparison of the calculated and experimentally determined spectra provides strong evidence that the structure obtained by thermolysis is indeed the thermodynamically most stable isomer with C-2 symmetry, as proposed earlier on the basis of semiempirical molecular modeling and C-13-NMR spectroscopy. This isomer has the structure originally predicted for C-119 on the basis of QMD simulations.