RWTH Aachen University, Institute of Inorganic Chemistry, Landoltweg 1, 52056 Aachen, Germany.
J Comput Chem. 2010 Jun;31(8):1613-7. doi: 10.1002/jcc.21444.
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 N-N distance of 1.26 A, 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.
一系列基于密度泛函理论（GGA/PBE/PAW）的电子结构计算预测了轻堿土过氮化物 BeN(2)、MgN(2)和 CaN(2)的结构。尽管它们的晶体化学明显指向 M(2+)N(2)(2-)的化学式，其中 N-N 距离为 1.26 Å，但所有相中均表现为金属化合物，与元素相比是放热的。M(2+)的配位数是阳离子半径的简单函数。体弹性模量比贵金属过氮化物小约三倍，这是前相中阴离子电荷较小的结果。
