화학공학소재연구정보센터
Advanced Materials, Vol.7, No.11, 927-929, 1995
POLARON MIGRATION IN DOPED POLYSILANES - AM1 CALCULATIONS ON THE RADICAL-CATION SI-17(CH3)(36)(+)
The conductivity of bulk polysilanes is reported to occur via the migration of holes. Since there is considerable sigma delocalization along the backbone of polysilanes these materials can be considered as a one-dimensional molecular wire, the backbone being the wire and the alkyl side groups acting as the insulator. Here, quantum mechanical calculations on the polysilane model compound Si-17(CH3)(36) aimed at elucidation of the electronic properties related to electrical conductance are presented.