On the electronic properties of the sulfur nitride polymer (SN)x
作者： S. Suhai , J. Ladik
DOI: 10.1016/0038-1098(77)90399-4
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摘要: Abstract 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 calculations the width metallic half-filled band is only ∼ 4 eV in this study. The calculated effective mass (1.7 m e ), electron state density [0.14/(ev spin molecule)] and transferred charge (∼0.4 from sulfur to nitrogen) also good agreement experiment.
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