Computing Metallofullerenes as Agents of Nanoscience: Gibbs Energy Treatment of Ca@C72, Ca@C82, and La@C82

Z. Slanina, K. Kobayashi and S. Nagase
Institute for Molecular Science, JP

Keywords: fullerenes, metallofullerenes, stabilities, properties, computational simulations, molecular memories

Abstract:
Various endohedral cage compounds have been suggested as possible candidate species for molecular memories. One approach is built on endohedral species with two possible location sites of the encapsulated atom while another concept of quantum computing aims at a usage of spin states of N@C60. In this work, three systems related to the first approach are simulated computationally, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72, nine isomers of Ca@C82, and four isomers of La@C82 are computed using the Gibbs energy.

Nanotech 2004 Conference Technical Program Abstract