ISSN 0862-5468 (Print), ISSN 1804-5847 (online) 

Ceramics-Silikáty 42, (4) 159 - 163 (1998)


MODELLING OF THE BRUCITE SHEET IN LIZARDITE
 
Scholtzová Eva, Tunega Daniel, Turi Nagy Ladislav
 
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 842 36 Bratislava, Slovak Republic

The effect of different terminations of cluster models was shown on the quantum-chemically calculated atomic charges, bonding population analysis and harmonic vibrational frequency of the inner OH group. As the basic model was proposed 32 atomic cluster of the brucite sheet in lizardite layer. The calculations were performed using Hartree-Fock method and 3-21G atomic basis set (HF/3-21G).


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