Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C₂₀−C₃₆^†

Abstract

We employ the self-consistent-charge density-functional tight-binding (SCC−DFTB) method for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all 35 five- and six-member rings containing isomers of small fullerenes, C20, C24, C26, C28, C30, C32, C34, and C36, as first part of a larger effort to catalog 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. Common features among the fullerenes are identified and properties characteristic for each specific fullerene isomer are discussed