Pentagon adjacency as a determinant of fullerene stability

E Albertazzi, Carmen Domene Nunez, Patrick W. Fowler, T Heine, G Seifert, C Van Alsenoy, Francesco Zerbetto

Research output: Contribution to journalArticle

181 Citations (Scopus)

Abstract

Optimisation of geometries of all 40 fullerene isomers of C40, using methods from molecular mechanics and tight-binding to full abinitio SCF and DFT approaches, confirms minimisation of pentagon adjacency as a major factor in relative stability. The consensus predictions of 11 out of 12 methods are that the isomer of lowest total energy is the D2 cage with the smallest possible adjacency count, and that energies rise linearly with the number of adjacencies. Quantum mechanical methods predict a slope of 80–100 kJ mol-1 per adjacency. Molecular mechanics methods are outliers, with the Tersoff potential giving a different minimum and its Brenner modification a poor correlation and much smaller penalty.
Original languageEnglish
Pages (from-to)2913-2918
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume1
Issue number12
DOIs
Publication statusPublished - 1 Jun 1999

Keywords

  • CARBON, CAGES, ENERGETICS, MOLECULES, GEOMETRY, ISOMERS, C-36, C-60, ISOMERIZATION, RINGS

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