Nano Science and Technology Institute
Nanotech 2007 Vol. 1
Nanotech 2007 Vol. 1
Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 1
Chapter 6: Nanoscale Modeling

Computational Screening of Metallofullerenes for Nanoscience

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