Abstract
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.
Original language | English |
---|---|
Pages (from-to) | 19-22 |
Number of pages | 4 |
Journal | Solid State Communications |
Volume | 111 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1999 Jun 4 |
Bibliographical note
Funding 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
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry