Modeling and Simulation of Micro and Nano Systems Chapter 5

Computations on Encapsulations of Lanthanides into C74

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

Affilation: Institute for Molecular Science, Japan

Pages: 312 - 315

Keywords: molecular modeling, process modeling, molecular electronic structure, molecular memories

Abstract:
While the empty C74 fullerene has still not been available, various related C74-based metallofullerenes have been known and studied vigorously like Ca@C74, Sm@C74, Sr@C74, Ba@C74, La@C74, Eu@C74, Yb@C74, Sc2@C74 or Er3@C74. This contributions will deal with computations of the C74-endohedrals containing lanthanides. Among them, La@C74 has a special position as its X-ray crystallographic analysis is available. The computations will be thus ilustrated here on La@C74 (although other lanthanides have also been treated within our study like Sm@C74 and Eu@C74).

ISBN: 978-1-4398-1784-1
Pages: 694
Hardcopy: $179.95