HARTREE-FOCK BAND-STRUCTURE, EQUATION OF STATE, AND PRESSURE-INDUCED HYDROGEN-BONDING IN BRUCITE, MG(OH)2

DM SHERMAN*, David M Sherman

*Corresponding author for this work

Research output: Contribution to journalLetter (Academic Journal)

46 Citations (Scopus)

Abstract

The electronic structure and equation of state of brucite has been investigated using the recently developed extension of the Hartree-Fock LCAO formalism to periodic systems. Of primary interest is whether H bonding in brucite can be enhanced at high pressure. Pressure-induced H bonding could stabilize OH-bearing phases in the Earth's interior. It is found, however, that H bonding in brucite is very weak at zero pressure and is not enhanced with high pressure. Pressure-induced H bonding might be more significant in OH-bearing aluminosilicates. The calculated molar volume and equation of state for brucite agree well with experiment as does the calculated Raman-active A1g OH stretch frequency.

Original languageEnglish
Pages (from-to)1769-1772
Number of pages4
JournalAmerican Mineralogist
Volume76
Issue number9-10
Publication statusPublished - 1991

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