Formation enthalpies of and : A computational study

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: 25 August 2006

Abstract

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.