On the electronic properties of the sulfur nitride polymer (SN)x

Results of an ab initio LCAO Hartree-Fock crystal orbital calculation are reported for (SN)_x using a double-zeta type atomic basis set. In contrast with previous minimal basis calculations the width of the metallic half-filled band is only ～ 4 eV in this study. The calculated effective mass (1.7m_e), electron state density [0.14/(ev spin molecule)] and transferred charge (～0.4e from sulfur to nitrogen) are also in good agreement with experiment.