Templating effects on the mineralization of layered inorganic compounds: (1) Density functional calculations of the formation of single-layered magnesium hydroxide as a brucite model

This work aims at understanding the formation and stability of a layered structure of brucite mineral [Mg(OH)₂] via density functional calculations. Because Mg-O-Mg bond formation from a hydrolyzed species of Mg(II) ion is a critical elemental step of mineralization, we studied the reaction mechanism of Mg-O-Mg linkage using a model cluster, [Mg(OH)₂] _n (n = 1-10), in the gas phase and a water solution. The results indicate that no barrier exists during the reaction path from [Mg(OH) ₂]_n-1 + Mg(OH)₂ to [Mg(OH)₂] _n with no significant solvent effect of water. It has been confirmed that this polymerization reaction leads spontaneously to a planar cluster, which is regarded as a part of the brucite layer, The results suggest that the layered structure of brucite is a natural consequence of polymerization. These findings will be utilized to establish microscopic modeling for studying a templating effect on the formation of an inorganic thin film.