A first-principles study on the existence and structures of the lighter alkaline-earth pernitrides

✍ Scribed by Michael Wessel; Richard Dronskowski

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 191 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21444

✦ Synopsis

Abstract

The lighter alkaline‐earth pernitrides BeN~2~, MgN and CaN~2~ 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 M^2+^N~2~^2−^ 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 M^2+^ 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