C36: From dimer to bulk

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

doi:10.1016/S0038-1098(99)00150-7

C₃₆: From dimer to bulk

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-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 D_3h 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	https://doi.org/10.1016/S0038-1098(99)00150-7
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

Access to Document

10.1016/S0038-1098(99)00150-7

Cite this

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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.",

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T2 - From dimer to bulk

AU - Heine, T.

AU - Fowler, P. W.

AU - Seifert, G.

N1 - 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).

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Y1 - 1999/6/4

N2 - 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.

AB - 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.

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