Schlegel diagrams of C50-D 5h (a) and C50-D 3 (b). Neighbouring pentagons are highlighted in grey and the carbon atoms are numbered according to the IUPAC recommendations for systematic numbering of fullerenes.
Interconversion of C50-D 5h and C50-D 3 via two subsequent Stone-Wales rotations (SW). The picture shows cutouts of the Schlegel diagrams in Fig. 1 where the involved atoms are highlighted in grey. The complete structure of the C s symmetric intermediate is also displayed. Note, that the respective Schlegel diagram is rotated compared to the diagrams of C50-D 5h and C50-D 3 in order to better illustrate the symmetry.
Structure of the most stable C50-D 5h H10 isomer. Two orthogonal views along the C 5 axis (left) and along the C 2 axis (right) are given.
Addition patterns and relative energies of the most stable C50-D 3X12 isomers (X = H, F, Cl). The structure and relative energy of the isomer where all pentagon sites are saturated is also given. All values are in kJ mol−1.
Binding energies for the pairwise addition of H (left), F (middle), and Cl atoms (right) along the lowest energy pathways that yield the most stable C50-D 5h X10 isomer (in kJ mol−1).
Binding energies for the pairwise addition of H (top), F (middle), and Cl atoms (bottom) along the lowest energy pathways that yield the most stable C50-D 3X12 isomers (in kJ mol−1). The pathway for the isomer where all pentagon sites are saturated is also shown.
Illustration of the various binding types for C50 dimers based on C50H2 structures. The black dots indicate the carbon atoms that are involved in the intercage bonds. An asterisk (*) is used to distinguish between types that bind along a bond (neighbouring carbon atoms) or across a hexagonal ring (carbon atoms in 1,4 position). In our study (symmetric dimers), this is equivalent to the formation of [2+2] and [4+4] cycloaddition products. The number in brackets gives the relative energy of the isomer within the set of C50-D 5h H2 and C50-D 3H2 structures (in kJ mol−1).
Structures of the most stable doubly bonded C50 dimers: C50-D 5h , [(a) binding along a pentagon–pentagon bond] and C50-D 3, [(b) binding along a hexagon–hexagon bond].
Number of isomers involved in the stepwise hydrogen addition for C50-D 5h . The number above the arrows indicates up to which energy threshold (in kJ mol−1) low energy structures have been retained.
Number of isomers involved in the stepwise hydrogen addition for C50-D 3. The number above the arrows indicates up to which energy threshold (in kJ mol−1) low energy structures have been retained.
Reaction energies for the energetically most favoured addition of two hydrogen atoms to various fullerene cages (in kJ mol−1).
Counterpoise corrected binding energies for the investigated C50 dimers (in eV). A positive sign indicates that the dimer is energetically favoured over the individual monomers. The asterisk (*) is used to distinguish [4+4] cycloaddition dimers from [2+2] cycloaddition dimers.
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