Authors: Z. Slanina, F. Uhlik, K. Kobayashi and S. Nagase
Affilation: Academia Sinica, Taiwan
Pages: 504 - 507
Keywords: carbon nano devices, multiscale modeling, molecular electronic structure
Very high temperatures of fullerene and nanotube syntheses do allow for a significant population of excited electronic states and thus for non-negligible electronic partition functions. This unique feature can have some interesting consequences for computed fullerene/nanotube-related thermodynamics or kinetics. The excited electronic states can be evaluated by means of (limited) configuration interaction (CI) approach. At the semiempirical level, the ZINDO method developed by Zerner et al. represents an interesting option. The computations can also be carried out ab initio, using, e.g., a limited single-excitation CI approach (CI-Singles or CIS). In overall, the computations suggest that at high temperatures electronic excited states can make some significant contribution into thermodynamics.