Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

P. W. Fowler; T. Heine

doi:10.1039/b009370j

Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

P. W. Fowler, T. Heine

Department of Chemistry

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

8 Citations (Scopus)

Abstract

Relative stabilities are calculated with the density-functional based tight-binding method for all isomers C₃₆H_2x (x = 1, 2, 3) based on the two C₃₆ classical fullerenes with minimal pentagon adjacencies. Preferential addition at pentagon junctions leads to low-energy candidates for C₃₆H₄ and C₃₆H₆ based on the sixfold-symmetric cylindrical C₃₆ fullerene cage, 36:15.

Original language	English
Pages (from-to)	487-490
Number of pages	4
Journal	Journal of the Chemical Society, Perkin Transactions 2
Issue number	4
DOIs	https://doi.org/10.1039/b009370j
Publication status	Published - 2001

All Science Journal Classification (ASJC) codes

Chemistry(all)

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10.1039/b009370j

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title = "Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation",

abstract = "Relative stabilities are calculated with the density-functional based tight-binding method for all isomers C36H2x (x = 1, 2, 3) based on the two C36 classical fullerenes with minimal pentagon adjacencies. Preferential addition at pentagon junctions leads to low-energy candidates for C36H4 and C36H6 based on the sixfold-symmetric cylindrical C36 fullerene cage, 36:15.",

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AB - Relative stabilities are calculated with the density-functional based tight-binding method for all isomers C36H2x (x = 1, 2, 3) based on the two C36 classical fullerenes with minimal pentagon adjacencies. Preferential addition at pentagon junctions leads to low-energy candidates for C36H4 and C36H6 based on the sixfold-symmetric cylindrical C36 fullerene cage, 36:15.

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Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

Abstract

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