POLARON MIGRATION IN DOPED POLYSILANES - AM1 CALCULATIONS ON THE RADICAL-CATION SI-17(CH3)(36)(+)

Authors
GROPPEL M ROTH W CLARK T
Citation
M. Groppel et al., POLARON MIGRATION IN DOPED POLYSILANES - AM1 CALCULATIONS ON THE RADICAL-CATION SI-17(CH3)(36)(+), Advanced materials, 7(11), 1995, pp. 927
Citations number
23
Categorie Soggetti
Material Science
Journal title
Advanced materials → ACNP
ISSN journal
09359648
Volume
7
Issue
11
Year of publication
1995
Database
ISI
SICI code
0935-9648(1995)7:11<927:PMIDP->2.0.ZU;2-T
Abstract
The conductivity of bulk polysilanes is reported to occur via the migr ation of holes. Since there is considerable sigma delocalization along the backbone of polysilanes these materials can be considered as a on e-dimensional molecular wire, the backbone being the wire and the alky l side groups acting as the insulator. Here, quantum mechanical calcul ations on the polysilane model compound Si-17(CH3)(36) aimed at elucid ation of the electronic properties related to electrical conductance a re presented.