C-36: from dimer to bulk

Authors
Heine, T Fowler, PW Seifert, G
Citation
T. Heine et al., C-36: from dimer to bulk, SOL ST COMM, 111(1), 1999, pp. 19-22
Citations number
9
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SOLID STATE COMMUNICATIONS
ISSN journal
00381098 → ACNP
Volume
111
Issue
1
Year of publication
1999
Pages
19 - 22
Database
ISI
SICI code
0038-1098(1999)111:1<19:CFDTB>2.0.ZU;2-2
Abstract
Structures, energies and HOMO-LUMO gaps calculated at the density-functiona l based tight-binding (DFTB) level for dimers, trimers and tetramers of C-3 6 are compared to bulk modifications of C-36 A hexagonal lattice in which e ach monomer has six nearest neighbours and D-3h Site symmetry has a large s tabilisation 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 spec troscopy. (C) 1999 Elsevier Science Ltd. All rights reserved.