Modelling of the brucite sheet in lizardite

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