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The Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies

Frankcombe, Terry; Løvvik, Ole Martin


This paper presents a comparison of the bulk structure, cleavage energies, and local densities of states of solid NaAlH4 calculated using several different density functional theory methodologies. Good agreement is obtained for the bulk crystal structure. Larger differences become apparent for the calculated surface energies and local densities of states. The (001) NaAlH4 surface is clearly identified as the most stable surface, followed by the (112) and (101) surfaces, with the (100) surface...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp054682u


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