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The importance of vibrations in modelling complex metal hydrides

Frankcombe, Terry

Description

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.

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/56616
Source: Journal of Alloys and Compounds
DOI: 10.1016/j.jallcom.2007.01.050

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