Nanotech 2010 Vol. 2
Nanotech 2010 Vol. 2
Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational

Computational Methods, Simulation & Software Tools Chapter 10

Computed Metallofullerene Yields in the X@C74 and Z@C82 Series

Authors: Z. Slanina, F. Uhlik, T. Akasaka, S. Nagase

Affilation: Institute for Molecular Science, Japan

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.

Computed Metallofullerene Yields in the X@C74 and Z@C82 Series

ISBN: 978-1-4398-3402-2
Pages: 862
Hardcopy: $189.95