First-principles study of CoO films on MnO (111): Stability and interfacial structure

Yao, Kai; Huang, Hsin-Hung; Liu, Z.L.

doi:10.1016/j.physb.2008.04.002

Cited by 5 publications

(4 citation statements)

References 32 publications

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“…The interlayer spacing and binding energy are 3.6 Å and -9.69 meV/atom for A-A stacking, The calculation also shows that the graphene with the interlayer spacing of 3.2 Å and interfacial binding energy of -57.53 meV/atom. The binding energies are similar to previous investigations of 2D materials of MoS 2 [18], and less than those of CoO/MnO [19] and Mg/Al 4 C 3 [20] interfaces. This result indicates that the interlayer interaction is weak for NHG.…”

Section: Stacking Orders Of A-a A-b A-c A-d A-e A-f and A-g Csupporting

confidence: 88%

First principles investigation of nitrogenated holey graphene

Dong

Shi

2018

Physica E: Low-dimensional Systems and Nanostructures

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Nitrogenated holey graphene (NHG) has attracted much attention because of its semiconducting properties. However, the stacking orders and defect properties have not been investigated. In this letter, the structural and stacking properties of NHG are first investigated. We obtain the most stable stacking structure. Then, the band structures for bulk and multilayer NHG are studied. Impact of the strain on the band gaps and bond characteristics is discuss. In addition, we investigate formation mechanism of native defects of carbon vacancy (V C ), carbon interstitial (C i ), nitrogen vacancy (V N ), and nitrogen interstitial (N i ) in bulk NHG. Formation energies and transition levels of these native defects are assessed.

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Section: Stacking Orders Of A-a A-b A-c A-d A-e A-f and A-g Csupporting

confidence: 88%

First principles investigation of nitrogenated holey graphene

Dong

Shi

2018

Physica E: Low-dimensional Systems and Nanostructures

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“…Similar inversion was also invoked to explain the absence of reconstruction at the surface of polar Co 3 O 4 (110) films produced by the same method on a polar MgAl 2 O 4 (110) substrate . First principles study reveals that the CoO/MnO (111) interface is stable …”

Section: Polarity In Ultrathin Films and Finite Size Clusters: Litera...mentioning

confidence: 77%

“…166 First principles study reveals that the CoO/MnO (111) interface is stable. 167 3.2.3. NiO(111) Ultrathin Films.…”

Section: Polarity In Ultrathin Films and Finite Size Clusters: Litera...mentioning

confidence: 99%

Polarity in Oxide Nano-objects

2012

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“… [a] Calculated data for oxygen‐terminated relaxed (111) surface, 23. 24 [b] Calculated data for (104) and (110) surfaces 15.…”

Section: Summary Of Data Used For the Calculation Of Corrected Drop Smentioning

confidence: 99%

Experimental Confirmation of Low Surface Energy in LiCoO₂ and Implications for Lithium Battery Electrodes

2013

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Die Wasseradsorption an der Oberfläche von LiCoO2‐Nanopartikeln wurde untersucht. Mit steigender Wasserbedeckung sinkt die Adsorptionsenthalpie und erreicht die Enthalpie der Wasserkondensation (−44 kJ mol−1). Die gemittelte experimentelle Oberflächenenergie stimmt mit den DFT‐berechneten Energien gut überein. Die beobachtete niedrige Oberflächenenergie wird dem Co3+‐Spinübergang auf der Oberfläche in nanophasigem LiCoO2 zugeschrieben.

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First-principles study of CoO films on MnO (111): Stability and interfacial structure

Cited by 5 publications

References 32 publications

First principles investigation of nitrogenated holey graphene

First principles investigation of nitrogenated holey graphene

Polarity in Oxide Nano-objects

Experimental Confirmation of Low Surface Energy in LiCoO₂ and Implications for Lithium Battery Electrodes

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First-principles study of CoO films on MnO (111): Stability and interfacial structure

Cited by 5 publications

References 32 publications

First principles investigation of nitrogenated holey graphene

First principles investigation of nitrogenated holey graphene

Polarity in Oxide Nano-objects

Experimental Confirmation of Low Surface Energy in LiCoO2 and Implications for Lithium Battery Electrodes

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Product

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Experimental Confirmation of Low Surface Energy in LiCoO₂ and Implications for Lithium Battery Electrodes