Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.
J Phys Chem A
American Chemical Society (ACS)
MetadataShow full item record
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.
7 Affordable and Clean Energy
Engineering and Physical Sciences Research Council (EP/N035003/1)
Embargo Lift Date
External DOI: https://doi.org/10.1021/acs.jpca.2c00834
This record's URL: https://www.repository.cam.ac.uk/handle/1810/335321
All Rights Reserved
Licence URL: http://www.rioxx.net/licenses/all-rights-reserved
Recommended or similar items
The current recommendation prototype on the Apollo Repository will be turned off on 03 February 2023. Although the pilot has been fruitful for both parties, the service provider IKVA is focusing on horizon scanning products and so the recommender service can no longer be supported. We recognise the importance of recommender services in supporting research discovery and are evaluating offerings from other service providers. If you would like to offer feedback on this decision please contact us on: email@example.com