Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.
J Phys Chem A
American Chemical Society (ACS)
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Furman, D., Naumkin, F., & Wales, D. J. (2022). Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.. J Phys Chem A https://doi.org/10.1021/acs.jpca.2c00834
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.
Engineering and Physical Sciences Research Council (EP/N035003/1)
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External DOI: https://doi.org/10.1021/acs.jpca.2c00834
This record's URL: https://www.repository.cam.ac.uk/handle/1810/335321
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