Slanina Z., Akasaka T., Nagase S.
Institute for Molecular Science, JP
Keywords: carbon nanostructures, molecular electronic structure, molecular modeling, process simulation
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.
Journal: TechConnect Briefs
Volume: 2, Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Published: June 21, 2010
Pages: 629 - 632
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics
Topic: Informatics, Modeling & Simulation
ISBN: 978-1-4398-3402-2