Abstract
All electron energy band structure is reported for an infinite one-dimensional model of polysulfur nitride, (SN) x , using the ab initio LCAO Hartree-Fock method. The calculated values of the effective mass and density of states at the Fermi level are −0.72 m e and 0.06 states/(eV spin molecule), respectively. An appreciable amount of charge transfer (0.30 e) from sulfur to nitrogen was obtained. Finally, comparison is made with the results of a semi-empirical version of the same method.
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