2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Computational Screening of Metallofullerenes for Nanoscience

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

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.

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