Purely carbonaceous aggregates, C20, were studied by the AM1 quantum-chemical method. In addition to one dodecahedron-shaped structure possessing C1 symmetry, another three-dimensional species was revealed, namely a bowl-shaped structure of C5v symmmetry. The temperature dependence of the relative stabilities of both structures is evaluated, showing that the fullerenic species prevails in the temperature region studied. However, at very high temperatures, a relative-stability interchange is predicted. In view of the absence of any symmetry in the dodecahedron-shaped structure, the species is treated both as an equimolar mixture of two enantiomers and as one pure optical form. The effects of the enantiomerism on the overall properties of C20 are briefly discussed.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry