Electronic structure of the complex hydride<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">NaAlH</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Aguayo, A.; Singh, David J.

doi:10.1103/physrevb.69.155103

Cited by 74 publications

(64 citation statements)

References 32 publications

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“…3,4,8,57 This seems not to be the case, however, for the atoms at the (100) surface, where the band gap is close to 3 eV (Table 5). It also seems that most of the bands have moved down in energy by approximately 1 eV.…”

Section: Surface Atom Densities Of Statesmentioning

confidence: 92%

“…8 In that work, they performed LAPW calculations with WIEN2K and determined hydrogen coordinates of (0.2364, 0.3906, 0.5451). This result is not reported in Tables 2 and 3 because of their use of the local density approximation (LDA) functional, a qualitatively different functional to the GGA functionals of the other calculations reported here.…”

Section: Bulk Naalhmentioning

confidence: 99%

“…[3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] Typically, in these studies some flavor of density functional theory (DFT) 20-22 is used to calculate properties of the bulk solid or of the surface of the solid material. A wide range of DFT methodologies and implementations are currently in regular use for these predictive studies, with little attention being paid to any strengths or weaknesses of particular methods.…”

Section: Introductionmentioning

confidence: 99%

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

Frankcombe

Løvvik

2005

J. Phys. Chem. B

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This paper presents a comparison of the bulk structure, cleavage energies, and local densities of states of solid NaAlH 4 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) NaAlH 4 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 NaAlH 4 surface.

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Section: Surface Atom Densities Of Statesmentioning

confidence: 92%

Section: Bulk Naalhmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Frankcombe

Løvvik

2005

J. Phys. Chem. B

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“…13 The projected densities of states and electron counts are based on integration within the LAPW spheres. In the LAPW method these spheres are constrained to be non-overlapping, and in addition they must be chosen so that core states are contained within them.…”

Section: Electronic Structurementioning

confidence: 99%

Cohesion ofBaReH9andBaMnH9
Singh
¹
,
Gupta
²
,
Gupta
³

2007
Phys. Rev. B
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Density functional calculations are used to calculate the structural and electronic properties of BaReH9 and to analyze the bonding in this compound. The high coordination in BaReH9 is due to bonding between Re 5d states and states of d-like symmetry formed from combinations of H s orbitals in the H9 cage. This explains the structure of the material, its short bond lengths and other physical properties, such as the high band gap. We compare with results for hypothetical BaMnH9, which we find to have similar bonding and cohesion to the Re compound. This suggests that it may be possible to synthesize (MnH9) 2− salts. Depending on the particular cation, such salts may have exceptionally high hydrogen contents, in excess of 10 weight %.

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“…We considered a structure to be relaxed when residual force components are smaller than 0.03 eV/Å. NaAlH 4 is a fairly ionic system [14,15] and the pure surfaces do not present particularly relevant features. The electronic energy minimizations converge easily and the structural deviations from the bulk are relatively small.…”

mentioning

confidence: 99%

First-principles study of Ti-doped sodium alanate surfaces

Íñiguez

Yildirim

2005

Applied Physics Letters

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We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH_4), which allows to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to its vicinity. Molecular dynamics simulations suggest that the most likely product of the Ti-doping is the formation of H-rich TiAl_n (n>1) compounds on the surface, and hint at the mechanism by which Ti enhances the reaction kinetics of NaAlH_4.Comment: 3 pages with 3 postscript figures embedded. Uses REVTEX4 and graphicx macros. More information at http://www.ncnr.nist.gov/staff/taner/alanates

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Electronic structure of the complex hydrideNaAlH4

Cited by 74 publications

References 32 publications

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

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

Cohesion ofBaReH9andBaMnH9
Singh
¹
,
Gupta
²
,
Gupta
³

2007
Phys. Rev. B
Self Cite
16
1
12
0
View full text Add to dashboard Cite

First-principles study of Ti-doped sodium alanate surfaces

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Electronic structure of the complex hydrideNaAlH4

Cited by 74 publications

References 32 publications

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

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

Cohesion ofBaReH9andBaMnH9Singh1, Gupta2, Gupta3 2007Phys. Rev. BSelf Cite161120View full textAdd to dashboardCite

First-principles study of Ti-doped sodium alanate surfaces

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Product

Resources

About

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

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

Cohesion ofBaReH9andBaMnH9
Singh
¹
,
Gupta
²
,
Gupta
³

2007
Phys. Rev. B
Self Cite
16
1
12
0
View full text Add to dashboard Cite