Valencies of a small fullerene: Structures and energetics of C 24 H 2m

P. W. Fowler; T. Heine; A. Troisi

doi:10.1016/S0009-2614(99)00932-X

Valencies of a small fullerene: Structures and energetics of C ₂₄ H _2m

P. W. Fowler, T. Heine, A. Troisi

Department of Chemistry

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

3 Citations (Scopus)

Abstract

Construction of all 352786 possible addition patterns C₂₄H_2m and optimisation with the density-functional-based tight-binding model is used to deduce that the C₂₄ fullerene has an effective valence of 12. The optimal structure of C₂₄H₁₂ has an equatorial ring of 12 sp³ sites and is reachable by a pathway involving cumulative addition to low-energy isomers.

Original language	English
Pages (from-to)	77-84
Number of pages	8
Journal	Chemical Physics Letters
Volume	312
Issue number	2-4
DOIs	https://doi.org/10.1016/S0009-2614(99)00932-X
Publication status	Published - 1999 Oct 22

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(99)00932-X

Cite this

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abstract = "Construction of all 352786 possible addition patterns C24H2m and optimisation with the density-functional-based tight-binding model is used to deduce that the C24 fullerene has an effective valence of 12. The optimal structure of C24H12 has an equatorial ring of 12 sp3 sites and is reachable by a pathway involving cumulative addition to low-energy isomers.",

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AU - Heine, T.

AU - Troisi, A.

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N2 - Construction of all 352786 possible addition patterns C24H2m and optimisation with the density-functional-based tight-binding model is used to deduce that the C24 fullerene has an effective valence of 12. The optimal structure of C24H12 has an equatorial ring of 12 sp3 sites and is reachable by a pathway involving cumulative addition to low-energy isomers.

AB - Construction of all 352786 possible addition patterns C24H2m and optimisation with the density-functional-based tight-binding model is used to deduce that the C24 fullerene has an effective valence of 12. The optimal structure of C24H12 has an equatorial ring of 12 sp3 sites and is reachable by a pathway involving cumulative addition to low-energy isomers.

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ER -

Valencies of a small fullerene: Structures and energetics of C ₂₄ H _2m

Abstract

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