Nanotech 2007 Vol. 1
Nanotech 2007 Vol. 1
Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 1

Nanoscale Modeling Chapter 6

Computational Screening of Metallofullerenes for Nanoscience

Authors: Z. Slanina and S. Nagase

Affilation: Institute for Molecular Science, Japan

Pages: 489 - 492

Keywords: metallofullerenes, stability evaluation, Gibbs energy, nanoscience applications

Abstract:
The objects of fullerene science - fullerenes, metallofullerenes & other fullerene endohedrals, and nanotubes - represent promising candidates for nanoscience and nanotechnology applications. The emerging concepts are illustrated on C74-based endohedrals, especially Ca@C74, Sr@C74, and Ba@C74. A set of six C74 cages is considered. Special interest is paid to the enthalpy-entropy evaluations for estimations of the relative as well as absolute populations.

Computational Screening of Metallofullerenes for Nanoscience

ISBN: 1-4200-6182-8
Pages: 726
Hardcopy: $139.95