Slanina Z., Kobayashi K., Nagase S.
Academia Sinica, TW
Keywords: carbon nano devices, molecular electronic structure, multiscale modeling
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.
Journal: TechConnect Briefs
Volume: 3, Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 3
Published: February 23, 2003
Pages: 504 - 507
Industry sector: Advanced Materials & Manufacturing
Topic: Nanoparticle Synthesis & Applications
ISBN: 0-9728422-2-5