Quick
Search: 		  
advanced search
 GSW Home   GeoRef Home   My GSW Alerts   Contact GSW   About GSW   Journals List   Help 
American Mineralogist house ad
JOURNAL HOME HELP CONTACT PUBLISHER SUBSCRIBE ARCHIVE SEARCH TABLE OF CONTENTS
American Mineralogist; January 2006; v. 91; no. 1; p. 115-119; DOI: 10.2138/am.2006.1922
© 2006 Mineralogical Society of America
This Article
Right arrow Figures Only
Right arrow Full Text
Right arrow Full Text (PDF)
Right arrow Alert me when this article is cited
Right arrow Alert me if a correction is posted
Right arrow Citation Map
Services
Right arrow Email this article to a friend
Right arrow Similar articles in this journal
Right arrow Similar articles in Web of Science
Right arrow Alert me to new issues of the journal
Right arrow Download to citation manager
Citing Articles
Right arrow Citing Articles via HighWire
Right arrow Citing Articles via Web of Science (21)
Right arrow Citing Articles via Google Scholar
Google Scholar
Right arrow Articles by Balan, E.
Right arrow Articles by Mauri, F.
Right arrow Search for Related Content
GeoRef
Right arrow GeoRef Citation

First-principles study of the OH-stretching modes of gibbsite

Etienne Balan1,2,*, Michele Lazzeri2, Guillaume Morin2 and Francesco Mauri2

1 UR GEOTROPE, Institut de Recherche pour le Développement (IRD), 213 rue La Fayette, 75480, Paris cedex 10, France
2 Institut de Minéralogie et Physique des Milieux Condensés (IMPMC), UMR CNRS 7590, Universités Paris VI et VII, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France

Correspondence: * E-mail: balan{at}lmcp.jussieu.fr

The theoretical infrared (IR) and Raman spectra of gibbsite [{alpha}-Al(OH)3] were computed using ab initio quantum mechanical calculations. The low-frequency dielectric tensor and the Raman tensors of gibbsite were determined using linear response theory. The transmission powder IR spectrum was found to strongly depend on the shape of the gibbsite particles. In the region of the OH-stretching bands, an excellent agreement between theory and experiment was obtained, providing an unambiguous interpretation of the OH bands in terms of vibrational modes. In contrast, the assignment of the bands observed at lower frequency is complicated by the significant overlap between neighboring bands together with their sensitivity to particle shape.

Key Words: IR spectroscopy • Raman spectroscopy • quantum mechanical calculation • gibbsite




This article has been cited by other articles:


Home page
 American MineralogistHome page
M. Prencipe, Y. Noel, M. Bruno, and R. Dovesi
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the {Gamma} point: A contribution from an ab initio periodic B3LYP calculation
American Mineralogist, July 1, 2009; 94(7): 986 - 994.
[Abstract] [Full Text] [PDF]

Home page
 American MineralogistHome page
M. Blanchard, M. Lazzeri, F. Mauri, and E. Balan
First-principles calculation of the infrared spectrum of hematite
American Mineralogist, July 1, 2008; 93(7): 1019 - 1027.
[Abstract] [Full Text] [PDF]

Home page
 American MineralogistHome page
E. Balan, K. Refson, M. Blanchard, S. Delattre, M. Lazzeri, J. Ingrin, F. Mauri, K. Wright, and B. Winkler
Theoretical infrared absorption coefficient of OH groups in minerals
American Mineralogist, May 1, 2008; 93(5-6): 950 - 953.
[Abstract] [Full Text] [PDF]

Home page
 American MineralogistHome page
J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch
Vibrational properties of {delta}-AlOOH under pressure
American Mineralogist, February 1, 2008; 93(2-3): 477 - 482.
[Abstract] [Full Text] [PDF]


JOURNAL HOME HELP CONTACT PUBLISHER SUBSCRIBE ARCHIVE SEARCH TABLE OF CONTENTS
Copyright © 2009 by Mineralogical Society of America