AB initio energy band structure of polysulfur nitride, (SN)x |
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| Authors: | M. Kertész J. Koller A. Ažman S. Suhai |
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| Affiliation: | B. Kidric Chemical Research Institute, University of Ljubljana, Ljubljana, Hajdrihova 19, Yugoslavia;Central Research Institute for Chemistry of the Hungarian Academy of Sciences, II Budapest, Pusztaszeri ut 57/69, Hungary |
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| 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 me 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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