Structures, stabilities, and equilibrium contents of C2-fragmentated C70 clusters

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Department of Materials Science and Engineering


Density functional theory (DFT) calculations show that the C2-fragmentation of C70 destroys 4 of 37 original rings and generates 3 new rings, leading to 8 possible isomers. Each of those isomers contains a larger ring (7- or 8-member ring) with or without 4-member ring(s) besides 5- and 6-member rings. The most stable isomer consists of thirteen 5-member, twenty-two 6-member, and a 7-member rings without 4- and 8-member rings. The C2-fragmentation energies (10.7-13.3 eV) of C70 depend on resulted isomer-structures. Furthermore, the equilibrium fraction of the most stable isomer in the total isomers is 99.1%, 94.8%, and 94.0% at temperatures of 900, 1400, and 2000 K, respectively.

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© 2008 Elsevier B.V. All rights reserved. Publisher’s version of record: https://doi.org/10.1016/j.cplett.2008.08.048

Publication Title

Chemical Physics Letters