A New Aspect in Computational Nanomaterial Science: Odd Electrons in Molecular Chemistry, Surface Science, and Solid State Magnetism

Abstract

A unified theoretical and/or computational odd-electrons approach is suggested for molecules, surfaces and magnetic solids making possible their consideration on the same conceptual basis as well as on the same computational footing. The current paper presents the approach application to the chemistry of fullerenes, carboneous nanotubes, surface science of silicon crystal, as well as to the molecular magnetism of both solid polymerized fullerenes and molecular crystals composed of transitional metal complexes.