Ab initio studies on silicon compounds. Part II. The gauche structure of the parent polysilane

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Ab initio crystal orbital calculations are performed on the electronic structures of the parent polysilane. The analysis of the energy band structure and the rotational potential in terms of the trans-gauche conformational transitions is examined. It is found that the trans conformer is the ground state of the polysilane. The gauche-polysilane (GP) is 0.15 kcal/mol per SiH 2 unit above the trans-polysilane (TP). TP has a smaller band gap, lower ionization potential and greater electron delocalization than GP. All the results suggest that the conservation of near trans conformation is important in the improvement of the semiconductor characteristics of polysilanes