Structure candidates for the alkali metal nitrides

被引：0
|
作者：
Jansen, M [1 ]
Schon, JC [1 ]
机构：
[1] Univ Bonn, Inst Anorgan Chem, D-53121 Bonn, Germany
来源：
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 1998年 / 624卷 / 03期
关键词：
alkali metal nitrides; structure prediction; global optimisation; energy landscape;
D O I：
10.1002/(SICI)1521-3749(199803)624:3<533::AID-ZAAC533>3.3.CO;2-1
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The energy landscapes of the alkali metal nitrides Li3N, Na3N, K3N, Rb3N, and Cs3N have been investigated, using global optimisation techniques and the energy lid method. For each compound, a large number of kinetically stable modifications capable of existence have been found. The compound Na3N has been analyzed in greater detail, and a number of promising (metastable) structures have been identified.
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收藏
页码：533 / 540
页数：8
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