Calculation of the atomic spin densities and energy band gaps of carbon high-spin aromatic (pi) large macromolecular systems.
In this work we have calculated the atomic spin densities and energy band gaps of three kinds of large carbon unlocalized high-spin aromatic systems, consisting of 1000 to 10,000 atoms. The selected systems, nanotubes, graphenes, and polyaryls, have obvious theoretical and technical interest. The results obtained for nanotubes and graphenes confirm and expand the ones published by other authors. The results for polyaryls are totally new.
Alvarez Collado
J R
JR
Departamento de Quimica Fisica Aplicada, Universidad Autonoma de Madrid, Madrid 28049, Spain. alvarez.collado@uam.es