A first‐principles study on the existence and structures of the lighter alkaline‐earth pernitrides |
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Authors: | Michael Wessel Richard Dronskowski |
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Affiliation: | RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1, 52056 Aachen, Germany |
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Abstract: | The lighter alkaline‐earth pernitrides BeN2, MgN and CaN2 have been structurally predicted by a series of density‐functional (GGA/PBE/PAW) electronic‐structure calculations. Despite their crystal chemistry clearly pointing towards the formulation M2+N22? with an N? N distance of 1.26 Å, all phases turn out as metallic compounds which are exothermic with respect to the elements. The M2+ coordination numbers are a simple function of the cationic radius. The bulk moduli are about three times smaller than those of the noble‐metal pernitrides, a consequence of the smaller anionic charge in the former phases. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 |
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Keywords: | alkaline‐earth metals pernitrides electronic structure crystal structure stability density‐functional theory |
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