Pentagon adjacency as a determinant of fullerene stability

E Albertazzi; C Domene; PW Fowler; T Heine; G Seifert; C Van Alsenoy; F Zerbetto

doi:10.1039/A901600G

Pentagon adjacency as a determinant of fullerene stability

E Albertazzi^*, C Domene, PW Fowler, T Heine, G Seifert, C Van Alsenoy, F Zerbetto

^*Corresponding author for this work

Chemistry

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

197 Citations (Scopus)

Abstract

Optimisation of geometries of all 40 fullerene isomers of C-40, using methods from molecular mechanics and tight-binding to full ab initio 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 D-2 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 language	English
Pages (from-to)	2913-2918
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	1
Issue number	12
DOIs	https://doi.org/10.1039/A901600G
Publication status	Published - 15 Jun 1999

Keywords

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

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title = "Pentagon adjacency as a determinant of fullerene stability",

abstract = "Optimisation of geometries of all 40 fullerene isomers of C-40, using methods from molecular mechanics and tight-binding to full ab initio 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 D-2 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.",

keywords = "CARBON, CAGES, ENERGETICS, MOLECULES, GEOMETRY, ISOMERS, C-36, C-60, ISOMERIZATION, RINGS",

author = "E Albertazzi and C Domene and PW Fowler and T Heine and G Seifert and {Van Alsenoy}, C and F Zerbetto",

year = "1999",

month = jun,

day = "15",

doi = "10.1039/A901600G",

language = "English",

volume = "1",

pages = "2913--2918",

journal = "Physical Chemistry Chemical Physics",

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publisher = "ROYAL SOC CHEMISTRY",

number = "12",

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TY - JOUR

T1 - Pentagon adjacency as a determinant of fullerene stability

AU - Albertazzi, E

AU - Domene, C

AU - Fowler, PW

AU - Heine, T

AU - Seifert, G

AU - Van Alsenoy, C

AU - Zerbetto, F

PY - 1999/6/15

Y1 - 1999/6/15

N2 - Optimisation of geometries of all 40 fullerene isomers of C-40, using methods from molecular mechanics and tight-binding to full ab initio 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 D-2 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.

AB - Optimisation of geometries of all 40 fullerene isomers of C-40, using methods from molecular mechanics and tight-binding to full ab initio 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 D-2 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.

KW - CARBON

KW - CAGES

KW - ENERGETICS

KW - MOLECULES

KW - GEOMETRY

KW - ISOMERS

KW - C-36

KW - C-60

KW - ISOMERIZATION

KW - RINGS

U2 - 10.1039/A901600G

DO - 10.1039/A901600G

M3 - Article

SN - 1463-9076

VL - 1

SP - 2913

EP - 2918

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 12

ER -

Pentagon adjacency as a determinant of fullerene stability

Abstract

Keywords

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