C 36 , a hexavalent building block for fullerene compounds and solids

P. W. Fowler; T. Heine; K. M. Rogers; J. P.B. Sandall; G. Seifert; F. Zerbetto

doi:10.1016/S0009-2614(98)01385-2

C ₃₆ , a hexavalent building block for fullerene compounds and solids

P. W. Fowler, T. Heine, K. M. Rogers, J. P.B. Sandall, G. Seifert, F. Zerbetto

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

104 Citations (Scopus)

Abstract

Structures and energies are calculated at the DFTB level for C₃₆-based fullerenes, hydrides, oligomers and solids. The two fullerenes with minimal pentagon adjacencies are isoenergetic. The isomer implicated in recent experiments has C_6v broken symmetry, a small HOMO-LUMO gap and can gain or lose up to six electrons. C₃₆ forms stronger inter-cage bonds than larger fullerenes. A favoured σ-bonding pattern rationalises a dimer with ten times the stabilisation of (C₆₀)₂, a linear polymer, a 'superbenzene' oligomer, a 'supergraphite' layer and a hexagonal close-packed solid with a monomer stabilisation of 522 kJ mol^-1 and a d-spacing (6.82 Å) compatible with the experiments.

Original language	English
Pages (from-to)	369-378
Number of pages	10
Journal	Chemical Physics Letters
Volume	300
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(98)01385-2
Publication status	Published - 1999 Feb 5

Bibliographical note

Funding Information:
We acknowledge financial support of this work by EPSRC (UK), DFG (Germany), DAAD/British Council (ARC 868), and the TMR initiative of the EU under contract FMRX-CT97-0126 on Usable Fullerene Derivatives. We also thank D.R. Salahub, A.M. Köster, V.G. Malkin and O.L. Malkina for their support with the DFT and deMon-NMR program packages. The computations were performed at the University of Exeter and Technische Universität Dresden.

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(98)01385-2

Cite this

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title = "C 36 , a hexavalent building block for fullerene compounds and solids",

abstract = "Structures and energies are calculated at the DFTB level for C36-based fullerenes, hydrides, oligomers and solids. The two fullerenes with minimal pentagon adjacencies are isoenergetic. The isomer implicated in recent experiments has C6v broken symmetry, a small HOMO-LUMO gap and can gain or lose up to six electrons. C36 forms stronger inter-cage bonds than larger fullerenes. A favoured σ-bonding pattern rationalises a dimer with ten times the stabilisation of (C60)2, a linear polymer, a 'superbenzene' oligomer, a 'supergraphite' layer and a hexagonal close-packed solid with a monomer stabilisation of 522 kJ mol-1 and a d-spacing (6.82 {\AA}) compatible with the experiments.",

author = "Fowler, {P. W.} and T. Heine and Rogers, {K. M.} and Sandall, {J. P.B.} and G. Seifert and F. Zerbetto",

note = "Funding Information: We acknowledge financial support of this work by EPSRC (UK), DFG (Germany), DAAD/British Council (ARC 868), and the TMR initiative of the EU under contract FMRX-CT97-0126 on Usable Fullerene Derivatives. We also thank D.R. Salahub, A.M. K{\"o}ster, V.G. Malkin and O.L. Malkina for their support with the DFT and deMon-NMR program packages. The computations were performed at the University of Exeter and Technische Universit{\"a}t Dresden. ",

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AU - Heine, T.

AU - Rogers, K. M.

AU - Sandall, J. P.B.

AU - Seifert, G.

AU - Zerbetto, F.

N1 - Funding Information: We acknowledge financial support of this work by EPSRC (UK), DFG (Germany), DAAD/British Council (ARC 868), and the TMR initiative of the EU under contract FMRX-CT97-0126 on Usable Fullerene Derivatives. We also thank D.R. Salahub, A.M. Köster, V.G. Malkin and O.L. Malkina for their support with the DFT and deMon-NMR program packages. The computations were performed at the University of Exeter and Technische Universität Dresden.

PY - 1999/2/5

Y1 - 1999/2/5

N2 - Structures and energies are calculated at the DFTB level for C36-based fullerenes, hydrides, oligomers and solids. The two fullerenes with minimal pentagon adjacencies are isoenergetic. The isomer implicated in recent experiments has C6v broken symmetry, a small HOMO-LUMO gap and can gain or lose up to six electrons. C36 forms stronger inter-cage bonds than larger fullerenes. A favoured σ-bonding pattern rationalises a dimer with ten times the stabilisation of (C60)2, a linear polymer, a 'superbenzene' oligomer, a 'supergraphite' layer and a hexagonal close-packed solid with a monomer stabilisation of 522 kJ mol-1 and a d-spacing (6.82 Å) compatible with the experiments.

AB - Structures and energies are calculated at the DFTB level for C36-based fullerenes, hydrides, oligomers and solids. The two fullerenes with minimal pentagon adjacencies are isoenergetic. The isomer implicated in recent experiments has C6v broken symmetry, a small HOMO-LUMO gap and can gain or lose up to six electrons. C36 forms stronger inter-cage bonds than larger fullerenes. A favoured σ-bonding pattern rationalises a dimer with ten times the stabilisation of (C60)2, a linear polymer, a 'superbenzene' oligomer, a 'supergraphite' layer and a hexagonal close-packed solid with a monomer stabilisation of 522 kJ mol-1 and a d-spacing (6.82 Å) compatible with the experiments.

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