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 language | English |
|---|---|
| Pages (from-to) | 1769-1772 |
| Number of pages | 4 |
| Journal | American Mineralogist |
| Volume | 76 |
| Issue number | 9-10 |
| Publication status | Published - 1991 |