Construction of all 352786 possible addition patterns C24H2m and optimisation with the density-functional-based tight-binding model is used to deduce that the C24 fullerene has an effective valence of 12. The optimal structure of C24H12 has an equatorial ring of 12 sp3 sites and is reachable by a pathway involving cumulative addition to low-energy isomers.
Bibliographical noteFunding Information:
The EU TMR scheme is thanked for financial support under contract FMRX-CT96-0126 on Usable Fullerene Derivatives. T.H. thanks the computing centre HRZ of the TU Dresden for the use of the SGI Origin 2000 supercomputer during his Ph.D. project.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry