Modelling of the brucite sheet in lizardite

Citation
E. Scholtzova et al., Modelling of the brucite sheet in lizardite, CERAM-SILIK, 42(4), 1998, pp. 159-163
Citations number
25
Categorie Soggetti
Material Science & Engineering
Journal title
CERAMICS-SILIKATY
ISSN journal
08625468 → ACNP
Volume
42
Issue
4
Year of publication
1998
Pages
159 - 163
Database
ISI
SICI code
0862-5468(1998)42:4<159:MOTBSI>2.0.ZU;2-C
Abstract
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).