The three-dimensional band structure of polysulphur-nitride

The band structure of polysulphur-nitride has been calculated using the extended Huckel method of Hoffmann (1963) and the crystal structure reported by Boudeulle (1974). For both a single chain of the polymer and for the full three-dimensional band structure, the Fermi level is found to lie at the centre of an antibonding pi band. In the former case, the calculations predict metallic behaviour due to a symmetry-induced degeneracy at the …