First-principles study of vibrational modes in icosahedralC60

The vibrational spectrum of the ${\mathrm{C}}_{60}$ molecule is calculated using first-principles density-functional theory. Our approach is based on a combination of the all-electron local-density functional method with group-theoretical analysis. The calculated vibrational frequencies of the icosahedral ${\mathrm{C}}_{60}$ molecule are found to be in excellent agreement with the experimental data available from Raman, infrared, and neutron inelastic-scattering measurements.