Recent Advances in the Chemistry and Physics of Fullerenes: Vol 2, eds. K. M. Kadish & R. S. Ruoff.

Local Density Functional Modelling of the Stone-Wales Transformation in Fullerenes

C. D. Latham (a), M. I. Heggie (a), R. Jones (b), P. R. Briddon (c)

(a) Department of Computer Science, University of Exeter, Exeter, EX4 4PT, UK

(b) Department of Physics, University of Exeter, Exeter, EX4 4QL, UK

(c) Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, UK

Abstract

Interconversion between fullerene isomers can be achieved by rotation of atom pairs in the molecules about their mutual bond centre (Stone-Wales or pyracylene transformation).  Our local spin-density functional theory based calculations show that although the activation energy for this process in C₆₀ is very high about 6.2 eV the barrier is substantially reduced to 4.8 eV by the addition of a single hydrogen atom.  Results for C₆₀H₂ show similar behaviour and it is proposed that single carbon atoms can also catalyse these reactions.  We conclude that the reduction of energy barriers to Stone-Wales transformations by hydrogen, or possibly carbon, makes this a viable route for fullerene isomer interconversion.

Keywords: fullerenes, activation energies, modelling, Stone-Wales transformation

More . . .

• Figure 1.  Schematic illustration of the Stone-Wales transformation.
• Figure 2.  Energy surface for the Stone-Wales transformation in C₆₀.
• Figure 3.  Stone-Wales transformation transition states for C₆₀H.

• Next abstract . . .
• Previous abstract . . .
• List of published work . . .
• About the Aimpro Group at Exeter . . .
• About the School of Physics . . .
• Index of publications by the Aimpro Group . . .