Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon‐bearing isomers of fullerenes C₃₈, C₄₀, and C₄₂

The self‐consistent‐charge density‐functional tight‐binding (SCC‐DFTB) method is employed for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all pentagon/hexagon‐bearing isomers of C₃₈, C₄₀, and C₄₂ as the second part of a larger effort to catalogue the CC distance distributions, valence CCC angle distributions, electronic densities of states (DOSs), vibrational densities of states (VDOSs), and infrared (IR) and Raman spectra for fullerenes C₂₀C₁₈₀ [analogous data for C₂₀C₃₆ were published previously in Małolepsza et al., J Phys Chem A, 2007, 111, 6649]. Common features among the fullerenes are identified and properties characteristic for each specific fullerene cage size are discussed. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009