Electron structure of polysilanes. Are these polymers one-dimensional systems?

摘要

Electron structures of polysilane, 1-methyl polysilane, 1,1-dimethyl polysilane, 1-phenyl polysilane, 1,1-diphenyl polysilane, and 1-methyl 1-phenyl polysilane in solid state were calculated using the cyclic cluster orbital method (CCO), based on a Hartree-Fock approach using a quasirelativistic INDO Hamiltonian applied to cyclic clusters. Effect of the redistribution of electron density on the silicon backbone chains after the substitution of hydrogen by methyl and phenyl groups has been investigated. Going from one- to three-dimensional models, significant changes appear in calculated electron distributions, as well as in the band structure topologies of the corresponding polymers. (C) 2001 John Wiley & Sons, Inc. [References: 26]