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Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 8, 2010, Pages

Oxygen vacancy induced structural variations of exfoliated monolayer MnO2 sheets

(7) Wang, Yong a Sun, Chenghua a Zou, Jin a Wang, Lianzhou a Smith, Sean a Lu, G Q a Cockayne, David J H b

a UNIVERSITY OF QUEENSLAND (Australia)

b UNIVERSITY OF OXFORD (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954882568 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.81.081401 Document Type: Article

Times cited : (31)

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- Geometry optimization was performed without any symmetry constraints for the 2×1 reconstruction. (a) Crystal constants were fixed to experimental data: a=5.68Å, b=2.84Å, c=22.00Å, α=90°, β=90°, γ=120°, and the binding energies is -39.33eV; (b) crystal constants were fully optimized, the final results of the 2×1 reconstruction is a=5.92Å, b=3.02Å, c=20.20Å, α=90°, β=90°, γ=120.6°, and the binding energy is -39.41eV.
- Geometry optimization was performed without any symmetry constraints for the 2 × 1 reconstruction. (a) Crystal constants were fixed to experimental data: a = 5.68 Å, b = 2.84 Å, c = 22.00 Å, α = 90 °, β = 90 °, γ = 120 °, and the binding energies is - 39.33 eV; (b) crystal constants were fully optimized, the final results of the 2 × 1 reconstruction is a = 5.92 Å, b = 3.02 Å, c = 20.20 Å, α = 90 °, β = 90 °, γ = 120.6 °, and the binding energy is - 39.41 eV.

30
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- Relationship between plane spacing (d) and crystal constant (a) [refer to Fig. ]: since d= dMn-Mn × √3 2 and a/2 dMn-Mn = √3 2, then d=a/2. When d=2.46Å, a=4.92Å; when d=2.86Å, a=5.72Å.
- Relationship between plane spacing (d) and crystal constant (a) [refer to Fig.]: since d = d Mn-Mn × √ 3 2 and a / 2 d Mn-Mn = √ 3 2, then d = a / 2. When d = 2.46 Å, a = 4.92 Å; when d = 2.86 Å, a = 5.72 Å.

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