A molecular model potential study of molecular wires. I - Simple linear chain

摘要

We study the electron density profiles and some electronic properties such as the gap Homo-Lumo, in a model molecular wire consisting of a simple linear crystal composed of identical atoms. The valence electrons move in a model potential constructed by combining atomic spherical potential energy boxes corresponding to each atom and the effect of some asymmetric crystal vibrations on the electron density distribution is also analyzed for these model molecular wires. Within the conditions imposed by the model, a striking difference, in electron density profiles and conducting properties, was found between linear crystals formed with an odd or even number if atoms.