C36: From dimer to bulk

T. Heine, P. W. Fowler, G. Seifert

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

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 languageEnglish
Pages (from-to)19-22
Number of pages4
JournalSolid State Communications
Volume111
Issue number1
DOIs
Publication statusPublished - 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

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