PUB - Publikationen an der Universität Bielefeld

All sp(2) peanut-shaped dimeric fullerenes derived from D-5h C-70 are modeled. Construction of the isomers was monitored by a cyclic permutation of bonds in the linking zone of the two caps resulting from deleting the boundary of a face from the parent C-70 fullerene. Local curvature was calculated in terms of both angular defects and strain energy. Topological equivalence classes of the constituent substructures were evaluated by calculating the topological indices of the parent cages, their medials and duals. Detailed network transformation, starting from C-70, through sp(3) dimer, peanut sp(2) dimer, up to the corresponding tubulene is given. Semiempirical calculations showed a monotonic decrease in the heat of formation along the above pathway.