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Interlayer interactions in graphites.

Chen X, Tian F, Persson C, Duan W, Chen NX - Sci Rep (2013)

Bottom Line: Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite.Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials.More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

View Article: PubMed Central - PubMed

Affiliation: Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China.

ABSTRACT
Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials. More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

No MeSH data available.


Related in: MedlinePlus

Binding energy curves of (a) AB- and (b) ABC-stacked graphite as functions of interlayer distance. (c) Comparison of binding energies of AB- and ABC-stacked graphites obtained from interlayer potentials near the equilibrium distance.
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f3: Binding energy curves of (a) AB- and (b) ABC-stacked graphite as functions of interlayer distance. (c) Comparison of binding energies of AB- and ABC-stacked graphites obtained from interlayer potentials near the equilibrium distance.

Mentions: From the deduced interlayer potentials ϕAB(d) and ϕAA(d), we can reproduce the interlayer binding energies of variously stacked graphites as: where the subscript ϕ means that the functions are evaluated from ϕAA/AB(d), instead of directly obtained from ab initio calculations. The reconstructed binding energy curves of AB- and ABC-stacked graphites are plotted and compared in Fig. 3. It is clearly shown in Fig. 3(a) and (b) that the binding energies of AB- and ABC-stacked graphites are well reproduced. Especially, the interlayer binding energy difference between AB- and ABC-stacked graphites is well distinguished in Fig. 3(c). Also, the obtained binding energy curve of AA-stacked graphite shows good consistency with the ab initio results for d ≥ 2d1, where d1 is the minimum d used in ab initio calculations (data not shown).


Interlayer interactions in graphites.

Chen X, Tian F, Persson C, Duan W, Chen NX - Sci Rep (2013)

Binding energy curves of (a) AB- and (b) ABC-stacked graphite as functions of interlayer distance. (c) Comparison of binding energies of AB- and ABC-stacked graphites obtained from interlayer potentials near the equilibrium distance.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3818654&req=5

f3: Binding energy curves of (a) AB- and (b) ABC-stacked graphite as functions of interlayer distance. (c) Comparison of binding energies of AB- and ABC-stacked graphites obtained from interlayer potentials near the equilibrium distance.
Mentions: From the deduced interlayer potentials ϕAB(d) and ϕAA(d), we can reproduce the interlayer binding energies of variously stacked graphites as: where the subscript ϕ means that the functions are evaluated from ϕAA/AB(d), instead of directly obtained from ab initio calculations. The reconstructed binding energy curves of AB- and ABC-stacked graphites are plotted and compared in Fig. 3. It is clearly shown in Fig. 3(a) and (b) that the binding energies of AB- and ABC-stacked graphites are well reproduced. Especially, the interlayer binding energy difference between AB- and ABC-stacked graphites is well distinguished in Fig. 3(c). Also, the obtained binding energy curve of AA-stacked graphite shows good consistency with the ab initio results for d ≥ 2d1, where d1 is the minimum d used in ab initio calculations (data not shown).

Bottom Line: Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite.Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials.More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

View Article: PubMed Central - PubMed

Affiliation: Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China.

ABSTRACT
Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials. More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

No MeSH data available.


Related in: MedlinePlus