Computations on Ba@C74 and Yb@C74


Keywords: , ,

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.

PDF of paper:

Journal: TechConnect Briefs
Volume: 1, Technical Proceedings of the 2006 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: May 7, 2006
Pages: 657 - 660
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9767985-6-5