Simulation of polysilane and polysilyne formation and structure

R. L. C. Vink; G. T. Barkema; C. A. van Walree; L. W. Jenneskens

doi:10.1063/1.1425818

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Simulation of polysilane and polysilyne formation and structure

R. L. C. Vink·G. T. Barkema·C. A. van Walree·L. W. Jenneskens

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Abstract

We present Monte Carlo simulations of the formation and structure of polysilane, hybrid polysilane/polysilyne and polysilyne networks. The simulation technique allows for the investigation of large networks, containing up to 1000 silicon atoms. Our results show that ring formation is an important factor for all three types of materials. For polysilyne networks, a random structure is found incorporating cyclic substructures, linear chains and branching points.

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R. L. C. Vink, G. T. Barkema, C. A. van Walree, L. W. Jenneskens. 2001-02-05. Simulation of polysilane and polysilyne formation and structure. https://doi.org/10.1063/1.1425818

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