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.

引用

页码：533 / 540

页数：8