Band structure parent polysilane

Figure 9. Calculated band structures of parent and alkyl-side-chain-substituted polysilanes. The abbreviations and symbols are defined as follows CB, conduction band VB, valence band F, k = 0 point and X, Brillouin zone edge. Bsu, Bu, B2g, Bg, and Ag denote orbital symmetries.

EflFect of Conformation on Band Structure. The trans and gauche parent polysilanes are shown in Figure 15. Thermochromism is one of the most controversial subjects in polysilanes. However, the following basic questions have not been answered yet Which conformation is more stable, trans or gauche What is the essential difference in their band structures ... 

Trans to Gauche, Helical angle dependence of the band structures of parent polysilanes was calculated by the ab initio crystal orbital method . When the screw axis is taken to be coincident with the Cartesian z axis, the pxi and pyJ basis functimis belonging to the j i cell from the reference cell can be obtained by the relationships of the Cartesian Px-) and pyj orbitals... 

Figure 2. Calculated band structures of trans and gauche parent polysilane. ...

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