Structural and vibrational properties of C60 oligomers Original Research Article

We have applied a density-functional based nonorthogonal tight-binding (DF–TB) method to study the structure, energetics and vibrational properties of different [C60]n oligomers, n=2,3,4. We determine the stable equilibrium configurations and present Raman intensities for their vibrations within a bond polarization model, which allow the identification of various oligomer species in comparison with experiments.