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Computations on Ba@C74 and Yb@C74

Z. Slanina, F. Uhlik and S. Nagase
Institute for Molecular Science, JP

Keywords:
carbon nanostructures, fullerenes, metallofullerenes

Abstract:
Computations of C74 and Yb@C74 are reported. C74 exhibits just one IPR (isolated-pentagon-rule) structure, however, there are several C74 non-IPR cages with a relatively low energy. C74 is represented here by six cages. The computations were performed at DFT level - the geometry optimizations were carried out using the B3LYP/3-21G treatment. In the optimized B3LYP/3-21G geometries the harmonic vibrational analysis was carried out and also the B3LYP/6-31G* separation energies were evaluated. The electronic excitation energies were evaluated by means of the ZINDO method. The IPR cage is found to be prevailing at any temperature.

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