Quantum molecular dynamics calculations and experimental Raman spectra confirm the proposed structure of the odd-numbered dimeric fullerene C119

Abstract

A first-principles quantum molecular dynamics (QMD) method and a bond polarizability model, whose parameters were optimized on the basis of C60 data, have been used to calculate theoretical Raman spectra for four possible low-energy isomers of the odd-numbered dimeric fullerene C119 produced by thermolysis of C60 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 C2 symmetry, as proposed earlier on the basis of semiempirical molecular modeling and C-NMR13 spectroscopy. This isomer has the structure originally predicted for C119 on the basis of QMD simulations.