Slanina Z., Kobayashi K., Nagase S.
Institute for Molecular Science, JP
Keywords: computational simulations, fullerenes, metallofullerenes, molecular memories, properties, stabilities
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.
Journal: TechConnect Briefs
Volume: 3, Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: March 7, 2004
Pages: 202 - 205
Industry sector: Advanced Materials & Manufacturing
Topic: Carbon Nano Structures & Devices
ISBN: 0-9728422-9-2