Journal of Chemical Physics, Vol.116, No.2, 854-859, 2002
Simulation of polysilane and polysilyne formation and structure
We present Monte Carlo simulations of the formation and structure of polysilanes and polysilyne networks. The simulation technique allows for the investigation of large systems, containing up to 10 000 monomers. Our results show that ring formation is an important factor for both types of materials. For polysilyne networks, a random structure is found incorporating cyclic substructures, linear chains, and branching points.