Doubly Bonded C60Dimers and Congeners: Computational Studies of Structures, Bond Energies and Transformations
- 1 January 1995
- journal article
- research article
- Published by Taylor & Francis in Fullerene Science and Technology
- Vol. 3 (5) , 565-585
- https://doi.org/10.1080/153638x9508543808
Abstract
Initial steps of thermal transformation from doubly bonded [2+2] (1) and [4+4] (2) dimers of C60 have been analyzed on the basis of computed structural features and Pople's energy partition scheme. Completely conjugated C120 structures 3 and 4 are found to be considerably stable and proposed to be important intermediates. The linkage patterns in 3 and 4 are also likely to appear in the repeating units of the metastable dimer and polymer phases of A1 crystals.Keywords
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