Structures, energies and HOMO-LUMO gaps calculated at the density-functional based tight-binding (DFTB) level for dimers, trimers and tetramers of C36 are compared to bulk modifications of C36. A hexagonal lattice in which each monomer has six nearest neighbours and D3h site symmetry has a large stabilization energy (569 kJ mol-1 per monomer) and a band gap of 0.89 eV which is in agreement with a recent measurement by scanning tunnelling spectroscopy.
Bibliographical noteFunding Information:
We thank Dr. Simon Clarke (Exeter) for helpful discussions. We acknowledge financial support of this work by DAAD/British Council (ARC 868) and the TMR initiative of the EU under contract FMRX-CT97-0126 (Usable Fullerene Derivatives).
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Materials Chemistry