The Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies
Date
2006
Authors
Frankcombe, Terry
Løvvik, Ole Martin
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American Chemical Society
Abstract
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 being the least stable. We present an analysis of the local density of states of atoms in the exposed NaAlH4 surface.
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Keywords
Keywords: Crystal structure; Interfacial energy; Probability density function; Stability; Bulk structure; Local density; Sodium compounds; aluminum derivative; sodium; article; chemical model; chemistry; comparative study; crystallization; surface property; thermod
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Source
Journal of Physical Chemistry B
Type
Journal article
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2037-12-31
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