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Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.

Accepted version
Peer-reviewed

Type

Article

Change log

Abstract

We calculate transformation pathways between fullerene and octahedral carbon clusters and between a buckyball and its bowl-shaped isomer. The energies and gradients are provided by efficient tight-binding potentials, which are interfaced to our Energy Landscape exploration software. From the global energy landscape, we extract the mechanistic and kinetic parameters as a function of temperature, and compare our results to selected density functional theory (DFT) (PBE/cc-pVTZ) benchmarks. Infrared spectra are calculated to provide data for experimental identification of the clusters and differentiation of their isomers. Our results suggest that the formation of buckyballs from a buckybowl will be suppressed at elevated temperatures (above around 5250 K) due to entropic effects, which may provide useful insight into the detection of cosmic fullerenes.

Description

Keywords

34 Chemical Sciences, 51 Physical Sciences, 3407 Theoretical and Computational Chemistry, 7 Affordable and Clean Energy

Journal Title

J Phys Chem A

Conference Name

Journal ISSN

1089-5639
1520-5215

Volume Title

Publisher

American Chemical Society (ACS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)
epsrc