Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

P. W. Fowler, T. Heine

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)487-490
Number of pages4
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number4
DOIs
Publication statusPublished - 2001

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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