ELECTRONIC-STRUCTURE OF POLYCARBONITRILE - THE ROLE OF POLARON-TYPE DEFECTS

Authors
DELNERO J LAKS B
Citation
J. Delnero et B. Laks, ELECTRONIC-STRUCTURE OF POLYCARBONITRILE - THE ROLE OF POLARON-TYPE DEFECTS, Journal of molecular structure. Theochem, 394(2-3), 1997, pp. 209-214
Citations number
17
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
394
Issue
2-3
Year of publication
1997
Pages
209 - 214
Database
ISI
SICI code
0166-1280(1997)394:2-3<209:EOP-TR>2.0.ZU;2-C
Abstract
In this work we report the electronic structure of polycarbonitrile, a conjugate polymer generated from polyacetylene by replacing every sec ond CH unit by a single N atom, in the presence of defects like polaro ns. The negative factor counting method was used in a tight-binding pa rameterization and geometrical data were from Austin model 1 (AM1) cal culations. A comparative study of the ordered and disordered distribut ion of defects is presented. (C) 1997 Elsevier Science B.V.