To study the thermodynamic and mechanical stability of toroidal isomers of C240, we use a semi-empirical tight-binding theory and calculate their electronic structure, cohesive energy and vibrational spectra within the harmonic approximation. From these, we deduce their free energy at temperatures up to 1500K. The results are also compared to the isomer with icosahedral symmetry. Finally, we discuss within this approach, their stability and abundance.
|ジャーナル||Zeitschrift fur Physik D-Atoms Molecules and Clusters|
|出版ステータス||Published - 1997 6|
ASJC Scopus subject areas