First-principles investigations of the MMgH3 (M = Li, Na, K, Rb, Cs) series

被引：52

作者：

Vajeeston, P. ^{[1
]}

Ravindran, P. ^{[1
]}

Kjekshus, A. ^{[1
]}

Fjellvag, H. ^{[1
]}

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2008年 / 450卷 / 1-2期

关键词：

electronic structure; crystal structure of LiMgH3; hydrogen storage materials; alkali and alkaline-earth-based hydrides;

D O I：

10.1016/j.jallcom.2006.10.163

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural stability of the MMgH3 (M = Li, Na, K, Rb, Cs) series has been investigated using the density-functional projector-augmented-wave method within the generalized-gradient approximation. Among the 24 structural arrangements used as inputs for the structural optimization calculations, the experimentally known frameworks are successfully reproduced, and positional and unit-cell parameters are found to be in good agreement with the experimental findings. The crystal structure of LiMgH3 has been predicted, the most stable arrangement being the trigonal LiTaO3-tYPe (R3c) structure, which contains highly distorted octahedra. The formation energy for all members of the MMgH3 series is investigated along different reaction pathways. The electronic density of states reveals that the MMgH3 Compounds are wide-band-gap insulators. Analyses of chemical bonding in terms of charge density, charge transfer, electron-localization function, Born effective charge, and Mulliken population show that these hydrides are basically saline hydrides similar to the parent alkali-/alkaline-earth mono-/di-hydrides. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：327 / 337

页数：11

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