Europhys. Lett.
Volume 76, Number 2, October 2006
Page(s) 285 - 290
Section Condensed matter: structural, mechanical and thermal properties
Published online 13 September 2006
Europhys. Lett., 76 (2), pp. 285-290 (2006)
DOI: 10.1209/epl/i2006-10261-y

Formation enthalpies of $\chem{NaMgH_3}$ and $\chem{KMgH_3}$: A computational study

A. Klaveness1, O. Swang2 and H. Fjellvåg1

1  Department of Chemistry, University of Oslo - P. O. Box 1033 Blindern N-0315 Oslo, Norway
2  SINTEF Materials and Chemistry - P. O. Box 124 Blindern, N-0314 Oslo, Norway

received 3 July 2006; accepted in final form 25 August 2006
published online 13 September 2006

Crystal structures and enthalpies of formation of complex hydrides of magnesium have been investigated through band structure calculations based on density functional theory. As for many other inorganic solids, experimental crystal structures are excellently reproduced by the computational results. Further, experimental reaction energies are very well reproduced for reactions involving reactants and products with similar electronic structures. This good correspondence enables us to indicate the correct heat of formation value in cases where highly disagreeing experimental results exist in the literature.

65.40.-b - Thermal properties of crystalline solids.
81.05.Je - Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides).
71.15.Nc - Total energy and cohesive energy calculations.

© EDP Sciences 2006