Journal
AMERICAN MINERALOGIST
Volume 91, Issue 7, Pages 1188-1196Publisher
MINERALOGICAL SOC AMER
DOI: 10.2138/am.2006.2094
Keywords
brucite; magnesium hydroxide; infrared; molecular dynamics; neutron scattering; vibrational spectra
Categories
Ask authors/readers for more resources
We have modeled the vibrational spectrum of brucite, the common phase of magnesium hydroxide, at 1 bar (10(5) Pa) by two separate techniques: molecular dynamics simulation and vibrational mode analysis. Molecular dynamics simulation of a model supercell provides information (from the power spectrum of the atomic velocity autocorrelation function) about the frequencies and directions of atomic thermal motions, using a defined energy force field. Vibrational mode analysis gives complementary information about the frequencies, nature, and infrared and Raman activity of the computed modes of the same system. Using both methods we find (in addition to the spectroscopically active modes) inactive modes up to around 1000 cm(-1), corresponding to MOH bending (OH rotational) motions. We invoke these modes to explain the published inelastic neutron scattering data, and suggest that their relatively high frequency is an inevitable consequence of repulsive interactions between neighboring H atoms.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available