Artigo
Extended states in disordered doped polyacetylene chains
Fecha
1992-09-01Registro en:
Synthetic Metals, v. 51, n. 1-3, p. 169-173, 1992.
0379-6779
10.1016/0379-6779(92)90267-M
2-s2.0-0026913871
9457018963105073
Autor
Universidade Estadual de Campinas (UNICAMP)
Universidade Estadual Paulista (Unesp)
Resumen
In this work we study the electronic structure of ordered and disordered distributions of soliton-type defects along large, finite chains of trans-polyacetylene (trans-PA), as a function of the concentration of defects. The Negative Factor Counting method was used in a tight-binding parameterization with the geometrical data from Austin Method 1 calculations. Our results show the presence of extended (conducting) states at the Fermi level that could explain the semiconductor-metal transition for highly doped trans-polyacetylene, in accordance with the experimentally observed infrared-active vibrational states. © 1992.