Electronic structure of ladder polysilane and related compounds

Abstract

Electronic structures in the optimized geometries of polycyclotetrasilane, polycyclotetragermane and their alternating copolymer are studied theoretically using the one-dimensional tight-binding self-consistent-field crystal orbital (SCF-CO) method. These polymers have anti and syn ladder structures. The results show that anti-configurations are energetically favorable for these polymers and that anti-conformers have smaller bandgap values and greater σ-conjugation than syn-conformers.