Technical Proceedings of the 2010 NSTI Nanotechnology Conference & Expo - Nanotech 2010
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Nanotech 2010 Vol. 2
Chapter 10: Computational Methods, Simulation & Software Tools
Computed Metallofullerene Yields in the X@C74 and Z@C82 Series
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| Authors: | Z. Slanina, F. Uhlik, T. Akasaka, S. Nagase |
| Affiliation: | Institute for Molecular Science, JP |
| Pages: | 629 - 632 |
| Keywords: | molecular modeling, process simulation, molecular electronic structure, carbon nanostructures |
| Abstract: | A series of metallofullerene formations X@Cn with one common cage Cn and variable encapsulated metals X is treated. The equilibrium composition of the reaction mixture is controlled by the encapsulation equilibrium constants and the saturated metal pressures - the relative yields in the metallofullerene series are proportional to their products. The quantum-chemical computations and statistical-mechanical simulations are illustrated on the C74-based metallofullerene family: Mg@C74, Ca@C74, Sr@C74, and Ba@C74 with the B3LYP/6-311G*~dz energetics. Another computational illustration will be served with the C82-based metallofullerene family: Al@C82, Sc@C82, Y@C82, and La@C82. |
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