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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