Ceramics-Silikáty 37, (3) 145 - 147 (1993) |
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CALCULATION OF ELECTRON STRUCTURE OF TALC BY SEMIEMPIRICAL METHODS OF QUANTUM CHEMISTRY
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Tunega Daniel 1, Turi Nagy Ladislav 2
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1 Department of Physical Chemistry, Faculty of Chemical Technology, Slovak Technical University,
Radlinského 9, 812 37 Bratislava
2 Institute of foorganic Chemistry, Slovak Academy of Sciences, Dubravská 9, 842 36 Bratislava
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The electron structure of the isolated layer of the ideal structure of talc was computed using semiempirical quantum-chemical method INDO/2. The computation was aimed at finding a cluster modelling electron properties of an infinite plane with sufficient accuracy. The cluster fulfilling the above requirements consists of 298 atoms. Electron densities on individual atoms and bond orders were obtained by the computation. The used method and the chosen size of the cluster enable to distinguish unambiguously the existence of two types of Mg (M1 and M2 type) in the structure. Simulataneously, apical oxygens forming hydroxyl groups differ clearly from apical oxygens non-bonded to hydrogen atoms. A significant difference of atomic net charges on the basal and apical oxygens was obtained. |
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