A MOLECULAR MODEL POTENTIAL STUDY OF MOLECULAR WIRES: I SIMPLE LINEAR CHAIN
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 box...
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| Autores principales: | , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2007
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000100013 |
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| Sumario: | 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 |
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