Autocatalysis During Fullerene Growth
- 5 April 1996
- journal article
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 272 (5258), 87-90
- https://doi.org/10.1126/science.272.5258.87
Abstract
Total energy calculations with a local spin density functional have been applied to the Stone-Wales transformation in fullerene (C60). In the formation of the almost exclusively observed Ih isomer of C60 with isolated pentagons, the final transformation must be from a C2v isomer with two pentagon pairs. It was found that the energy barrier for this rearrangement was substantially reduced in the presence of an extra carbon atom. Such atoms were found to bind loosely, preferentially to regions in which there were paired pentagons. Pentagon rearrangements, which are necessary steps in the growth of fullerenes, may therefore result from autocatalysis by carbon.Keywords
This publication has 21 references indexed in Scilit:
- The effect of hydrogen on the formation of carbon nanotubes and fullerenesJournal of Materials Research, 1995
- C70 Is More Stable than C60: Experimental Determination of the Heat of Formation of C70Angewandte Chemie International Edition in English, 1994
- Nanometric lattice defects and distortion in the Buckyball cage in C60films revealed by scanning tunnelling microscopyPhilosophical Magazine Letters, 1993
- Isomerization of C60 fullerenesThe Journal of Chemical Physics, 1992
- Ab initiocalculations of the structure and dynamics of C60and C3−60Philosophical Magazine Letters, 1992
- Fullerene (C61+) production and decomposition in carbon-13 (1+) + fullerene (C60) collisions: carbon-atom exchange and the fragmentation pattern as a function of energyThe Journal of Physical Chemistry, 1992
- Ab Initio Calculations of the Structure and Properties of Large Atomic ClustersMolecular Simulation, 1989
- The phonon spectrum of diamond derived from ab initio local density functional calculations on atomic clustersJournal of Physics C: Solid State Physics, 1988
- Approximations in local density functional calculations for molecules and clusters: applications to C2and H2OJournal of Physics C: Solid State Physics, 1986
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980