Quick Search:    advanced search

GSW Home   GeoRef Home   My GSW Alerts   Contact GSW   About GSW   Journals List   Help

This Article Figures Only Full Text Full Text (PDF) Alert me when this article is cited Alert me if a correction is posted Services Email this article to a friend Similar articles in this journal Similar articles in Web of Science Alert me to new issues of the journal Download to citation manager Citing Articles Citing Articles via HighWire Citing Articles via Web of Science (5) Citing Articles via Google Scholar Google Scholar Articles by Braterman, P. S. Articles by Cygan, R. T. Search for Related Content GeoRef GeoRef Citation

Vibrational spectroscopy of brucite: A molecular simulation investigation

¹ Department of Chemistry, University of North Texas, P.O. Box 305070, Denton, Texas 76203, U.S.A.
² Geochemistry Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-0754, U.S.A.

Correspondence: ^* E-mail: psb{at}unt.edu

We have modeled the vibrational spectrum of brucite, the common phase of magnesium hydroxide, at 1 bar (10⁵ 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.

Key Words: Brucite • magnesium hydroxide • infrared • molecular dynamics • neutron scattering • vibrational spectra

This article has been cited by other articles:

				P. M. Nikolic, S. Thuric, K. M. Paraskevopoulos, T. T. Zorba, D. Lukovic, S. Savic, V. Blagojevic, and M. V. Nikolic Infrared reflectance of single-crystal jarandolite, CaB3O4(OH)3 Mineralogical Magazine, June 1, 2007; 71(3): 273 - 283. [Abstract] [Full Text] [PDF]