The importance of vibrations in modelling complex metal hydrides

被引：15

作者：

Frankcombe, Terry J. ^{[1
]}

机构：

[1] Leiden Univ, Leiden Inst Chem, NL-2300 RA Leiden, Netherlands

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2007年 / 446卷

关键词：

crystal structure; phonons; computer simulations;

D O I：

10.1016/j.jallcom.2007.01.050

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：

Crystalline materials have zero point energy (ZPE) associated with phonon vibrations. This ZPE not only significantly alters the energetics of reactions involving complex metal hydrides, but also alters the equilibrium structure of these materials as determined by first principles calculations. This paper focuses on the structural effect of ZPE in the potential hydrogen storage material LiBH4. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：455 / 458

页数：4

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