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• W2005201719 abstract "Abstract The one-dimensional LCAO tight-binding method was applied to the study of the electronic structure of a model for a regular polymeric orthosilicic acid and its mono-sodium, di-sodium and calcium salts. The silicon d-orbitals are included and the orbital exponent and one-centre repulsion integral for these orbitals, together with the Mulliken-Wolfsberg A parameter, were optimised so as to produce the ‘best’ results for the acid. Replacement of H by metal atoms in the polymer is shown to perturb the system in such a way as to reduce the band gap by a factor of 3 to 4. Further, the non-bridging O atoms, along with the metal atoms themselves, become concentrated in the states bordering the band gap. Density-of-states curves are sharply peaked around the energy gap for all four systems and the peak height increases as the metal atomic number becomes larger." @default.
• W2005201719 created "2016-06-24" @default.
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• W2005201719 creator A5017292713 @default.
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• W2005201719 date "1973-11-01" @default.
• W2005201719 modified "2023-09-27" @default.
• W2005201719 title "Investigation of the electronic band structure of some linear polysilicates" @default.
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• W2005201719 doi "https://doi.org/10.1016/0022-3093(73)90043-4" @default.
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