2 August 2004 Isomerization and fission of highly charged C60
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Abstract
We have carried out semiempirical molecular orbital calculations of C Z+/60 cations and their elongated isomers-C20+40 barrelenes. The highest possible metastable charge state of a fullerene ion was found to be C 14+/60. For this charge state the lowest energy isomer is not a spherical buckyball, but an elongated barrelene. For Z≥8, the fission channels C Z+/20+40 - C (Z-2)+/20+20 + C 2+/20 are open, the energy difference between fullerene and barrelene isomers being less than 10 eV. We have calculated the energy releases in this type of fission reactions for positive charge states of barrelenes Z=8,10,12,14 and dissociation energy thresholds for Z=4,6. The reaction coordinate calculations of C 6+/20+40 - C 4+/20+20 + C 2+/20 fission and estimate of fission Coulomb barrier have been done.
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Nikolai A. Poklonski, Eugene F. Kislyakov, Oleg N. Bubel, Sergey A. Vyrko, "Isomerization and fission of highly charged C60", Proc. SPIE 5509, Nanomodeling, (2 August 2004); doi: 10.1117/12.557525; https://doi.org/10.1117/12.557525
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