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A first‐principles study on the existence and structures of the lighter alkaline‐earth pernitrides
Author(s) -
Wessel Michael,
Dronskowski Richard
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21444
Subject(s) - alkaline earth metal , actinide , chemistry , cationic polymerization , metal , radius , exothermic reaction , crystallography , crystal structure , computational chemistry , moduli , density functional theory , inorganic chemistry , physics , quantum mechanics , organic chemistry , computer science , computer security
The lighter alkaline‐earth pernitrides BeN 2 , MgN 2 ,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 NN 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
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