Abstract
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.