Numerical simulation of multi-layer graphene structures based on quantum-chemical model

Kasper, Y; Tuchin, A. V.; Bokova, A; Bityutskaya, L. A.

doi:10.1088/1742-6596/741/1/012022

Cited by 2 publications

(7 citation statements)

References 9 publications

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“…4 Kasper et al have discussed the relationship between DS and number of bands. 31 However, the influence of DS on the band structure of multilayer graphene has not been explored yet in the literature. In Figure 3a, the position of EC and flat-band width do not agree with experimental results, which leads to further investigation.…”

Section: Introductionmentioning

confidence: 99%

Flat-Band Electronic Structure and Interlayer Spacing Influence in Rhombohedral Four-Layer Graphene

et al. 2018

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The stacking order of multilayer graphene significantly influences its electronic properties. The rhombohedral stacking sequence is predicted to introduce a flat band, which has high density of states and the enhanced Coulomb interaction between charge carriers, thus possibly resulting in superconductivity, fractional quantum Hall effect, and many other exotic phases of matter. In this work, we comprehensively study the effect of the stacking sequence and interlayer spacing on the electronic structure of four-layer graphene, which was grown on a high crystalline quality 3C-SiC(111) crystal. The number of graphene layers and coverage were determined by low energy electron microscopy. First-principles density functional theory calculations show distinctively different band structures for ABAB (Bernal), ABCA (rhombohedral), and ABCB (turbostratic) stacking sequences. By comparing with angle-resolved photoelectron spectroscopy data, we can verify the existence of a rhombohedral stacking sequence and a nearly dispersionless electronic band (flat band) near the Fermi level. Moreover, we find that the momentum width, bandgap, and curvature of the flat-band region can be tuned by the interlayer spacing, which plays an important role in superconductivity and many other exotic phases of matter.

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Section: Introductionmentioning

confidence: 99%

Flat-Band Electronic Structure and Interlayer Spacing Influence in Rhombohedral Four-Layer Graphene

et al. 2018

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“…In order to get insight of how the present formalism predict intramolecular interactions, several challenging systems, including orthohydrogen atoms in planar biphenyl, [60][61][62] trapped helium atom inside adamantine (He@adamantane), [63] double-layer graphene under high pressure, [64,65] and N 24 nitrogen spherical cluster are considered. [66] Figure 7 shows these systems which are labeled as a-f in this figure and throughout the following discussion, while Table 8 includes block deformation analysis of these systems.…”

Section: While D Naomentioning

confidence: 99%

“…In conventional conditions, π-π stacking is the dominant interaction between graphene layers, however, at sufficiently high pressures, evidences exist for covalent interactions. [64,65] ] The optimized interlayer distance in relaxed structure (d) is~3 Å, while this distance is reduced to~2 Å at high pressures. [64,65] Therefore, c is a partially optimized structure, where the interlayer distance been found as an interesting field and unconventional properties of the confined molecules have attracted attention of researchers.…”

Section: While D Naomentioning

confidence: 99%

“…[64,65] ] The optimized interlayer distance in relaxed structure (d) is~3 Å, while this distance is reduced to~2 Å at high pressures. [64,65] Therefore, c is a partially optimized structure, where the interlayer distance been found as an interesting field and unconventional properties of the confined molecules have attracted attention of researchers. [63] In this respect, interactions of trapped helium atom inside adamantane with two types of carbon atoms are considered in the column e of Table 8.…”

Section: While D Naomentioning

confidence: 99%

“…[ 64,65 ] The optimized interlayer distance in relaxed structure (d) is ~3 Å, while this distance is reduced to ~2 Å at high pressures. [ 64,65 ] Therefore, c is a partially optimized structure, where the interlayer distance is frozen to 2 Å. The Δ ρ isosurfaces of c and d correspond to interaction of central carbon of the flakes from two views, and show distinct patterns for c and d. While charge density is accumulated in the center of interlayer area in c (high pressure), there exist charge density depletion in d (relaxed structure).…”

Section: Numerical Illustrationsmentioning

confidence: 99%

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Block deformation analysis: Density matrix blocks as intramolecular deformation density

Ravaei

Azami

2020

J Comput Chem

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Block deformation analysis as deformation density of atomic orbitals is introduced to analyze intramolecular interactions. In this respect, density matrix blocks in terms of natural atomic orbitals are employed to find interacting and noninteracting multicenter subsystem and extract the corresponding deformation density. Eigenanalysis of this deformation density is performed to result eigenvalues and eigenorbitals as displaced charge due to the intramolecular interaction and orbital space responsible for charge reorganization, respectively, that possesses advantages of other methods, simultaneously. It is applied to several small molecules, different types of carbon allotropes including zero-, one-, and two-dimensional nanostructures, and challenging systems such as ortho-hydrogen atoms in planar biphenyl. Results highly correlate with delocalization and Wiberg bond indices and show that eigenvalues of block deformation analysis deserved to be considered as bonding index.

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Numerical simulation of multi-layer graphene structures based on quantum-chemical model

Cited by 2 publications

References 9 publications

Flat-Band Electronic Structure and Interlayer Spacing Influence in Rhombohedral Four-Layer Graphene

Flat-Band Electronic Structure and Interlayer Spacing Influence in Rhombohedral Four-Layer Graphene

Block deformation analysis: Density matrix blocks as intramolecular deformation density

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