A molecular model potential study of molecular wires: I simple linear chain

• CARMEN HERRERA S ^[1] ; RICARDO LETELIER D ^[1]
  1. [1] Universidad TecnológicaMetropolitana Departamento de Ingeniería Química
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 52, Nº. 1, 2007, págs. 1111-1114
• Idioma: inglés
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• Resumen

  • 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