Formation enthalpies of and : A computational studyA. 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.
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