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Theoretical investigation of bonding in diaspore

Bjoern Hinkler, Marek Hytha, Chris Pickard, Victor Milman, Michele Warren and Matthew Segall
Theoretical investigation of bonding in diaspore
European Journal of Mineralogy (April 2001) 13 (2): 343-349


The bulk modulus of diaspore, alpha -AlOOH, has been obtained from density functional theory based calculations. The value obtained, B = 148 GPa, is consistent with that previously obtained from elastic constant measurements, but in strong disagreement with values derived from high pressure x-ray diffraction experiments. A Mulliken bond population analysis of the electronic structure implies that the Al-O bonds are significantly covalent, in contrast to findings based on an earlier x-ray diffraction study. On compression, the main change is the increase in the hydrogen-bond strength.

ISSN: 0935-1221
EISSN: 1617-4011
Serial Title: European Journal of Mineralogy
Serial Volume: 13
Serial Issue: 2
Title: Theoretical investigation of bonding in diaspore
Affiliation: Institut fuer Geowissenschaften, Kiel, Federal Republic of Germany
Pages: 343-349
Published: 200104
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Federal Republic of Germany
References: 35
Accession Number: 2001-049316
Categories: Mineralogy of non-silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 3 tables
Secondary Affiliation: Molecular Simulations, GBR, United KingdomUniversity of Manchester, GBR, United KingdomTCM Group, GBR, United Kingdom
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute.
Update Code: 200115
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