Authors: Z. Slanina, K. Kobayashi and S. Nagase
Affilation: Institute for Molecular Science, Japan
Pages: 202 - 205
Keywords: fullerenes, metallofullerenes, stabilities, properties, computational simulations, molecular memories
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.