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

Hisako Sato, Akihiro Morita, Kanta Ono, Haruyuki Nakano, Noboru Wakabayashi, Akihiko Yamagishi

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36 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)7120-7126
Number of pages7
JournalLangmuir
Volume19
Issue number17
DOIs
Publication statusPublished - Aug 19 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

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