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

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dc.contributor.authorFrankcombe, Terry
dc.contributor.authorLøvvik, Ole Martin
dc.date.accessioned2015-12-08T22:18:40Z
dc.date.issued2006
dc.date.updated2015-12-08T08:18:20Z
dc.description.abstractThis 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.
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/1885/31450
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry B
dc.subjectKeywords: 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
dc.titleThe Crystal Structure and Surface Energy of NaAlH4: A Comparison of DFT Methodologies
dc.typeJournal article
local.bibliographicCitation.issue1
local.bibliographicCitation.lastpage630
local.bibliographicCitation.startpage622
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationLøvvik, Ole Martin, University of Oslo
local.contributor.authoruidFrankcombe, Terry, u3603293
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030606 - Structural Chemistry and Spectroscopy
local.identifier.ariespublicationu4222028xPUB83
local.identifier.citationvolume110
local.identifier.doi10.1021/jp054682u
local.identifier.scopusID2-s2.0-31344445706
local.type.statusPublished Version

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