Configuration-dependent geometric and electronic properties of bilayer graphene nanoribbons

Chang, Shen Lin; Wu, Bi-Ru; Wong, Jen Hsien; Lin, Ming–Fa

doi:10.1016/j.carbon.2014.06.019

Cited by 24 publications

(26 citation statements)

References 36 publications

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“…Spin-polarized stacked conformations different from the AA and AB stacking have been reported in bilayer zigzag graphene nanoribbons1718. Because their optimal conformations are nonmagnetic, the spin-polarization would not spontaneously induce the interlayer displacement in these periodic systems.…”

Section: Discussionmentioning

confidence: 95%

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Slippage in stacking of graphene nanofragments induced by spin polarization

Lei

Jiang

Dai

et al. 2015

Sci Rep

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Spin polarization and stacking are interesting effects in complex molecular systems and are both presented in graphene-based materials. Their possible combination may provide a new perspective in understanding the intermolecular force. The nanoscale graphene structures with zigzag edges could possess spin-polarized ground states. However, the mechanical effect of spin polarization in stacking of graphene nanofragments is not clear. Here we demonstrate the displacement between two stacked rhombic graphene nanofragments induced by spin polarization, using first-principles density-functional methods. We found that, in stacking of two rhombic graphene nanofragments, a spin-polarized stacked conformation with zero total spin is energetically more favorable than the closed-shell stacking. The spin-polarized conformation gives a further horizontal interlayer displacement within 1 angstrom compared with the closed-shell structure. This result highlights that, besides the well-known phenomenologically interpreted van der Waals forces, a specific mechanism dependent on the monomeric spin polarization may lead to obvious mechanical effects in some intermolecular interactions.

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Section: Discussionmentioning

confidence: 95%

“…The cohesive energy ( E coh ) is defined as the energy difference between the total energy of stacked systems and that of two free ground-state fragments (similarly defined as reference 18). The interlayer displacement varies along the slipping direction. The zero point at the horizontal axis represents the case of AA stacking.…”

Section: Figurementioning

confidence: 99%

Slippage in stacking of graphene nanofragments induced by spin polarization

Lei

Jiang

Dai

et al. 2015

Sci Rep

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“…Previous studies indicate that DFT + U can change their electronic structure and make their properties, such as energy gaps, magnetic moments, and charge, conform to experimental values . High‐precision studies show that p electrons also contain intrinsic magnetism especially in low‐dimensional carbon materials, so it can be applied to magnetic molecular devices . Recently, significant attention has been paid to the behavior of localized p electrons and previous experimental reports of spin polarization phenomenon of typical carbon materials have urged for the further development of theoretical studies in this important area.…”

Section: Introductionmentioning

confidence: 99%

The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parameters

Wang

Dai

Jiang

et al. 2016

Int J of Quantum Chemistry

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The self‐consistent charge density functional tight‐binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, the electronic structure of C61 formed by fullerene C60 with a carbon adatom is analyzed, using the fully localized limit and pseudo self‐interaction correction methods of DFTB to adjust the Hubbard U parameter (DFTB + U). The results show that both the methods used to adjust U can significantly reduce the molecular orbital energy of occupied states localized on the defect carbon atom and improve the gap between highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) of C61. This work will provide a methodological reference point for future DFTB calculations of the electronic structures of carbon materials.

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“…In addition to the infinite, two-dimensional bilayers, bilayer graphene nanostructures constitute a class of highly promising systems due to additional possibility of shaping their edge geometry to engineer the desired properties. This concerns, for example, one-dimensional nanoribbons [21][22][23][24][25][26][27][28]. It is also notable that highly non-trivial magnetic properties of bilayer zero-dimensional nanoflakes, in particular influenced by electric field, attracted considerable attention [29][30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%

Ferrimagnetic and antiferromagnetic phase in bilayer graphene nanoflake controlled with external electric fields

Szałowski

2017

Carbon

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The paper presents a computational study of the ground-state magnetic phases of a selected bilayer graphene nanoflake in external electric field and magnetic field. The electric field has parallel and perpendicular component while the magnetic field is oriented in plane. The system consists of two rectangular layers having armchair edges and zigzag terminations with Bernal stacking. The theoretical model is based on a tight binding Hamiltonian with Hubbard term. The magnetic phase diagram involving the total spin is constructed, showing the stability areas of phases with total spin values equal to 0 and 1. A significant stability range of antiferromagnetic, layer-like arrangements is found and extensively discussed. The possibility of switching between nonmagnetic, antiferromagnetic and ferrimagnetic phases with both components of external electric field is demonstrated, being a manifestation of a magnetoelectric effect. The influence of magnetic field on the phase diagrams is analysed.

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Configuration-dependent geometric and electronic properties of bilayer graphene nanoribbons

Cited by 24 publications

References 36 publications

Slippage in stacking of graphene nanofragments induced by spin polarization

Slippage in stacking of graphene nanofragments induced by spin polarization

The self‐consistent charge density functional tight‐binding theory study of carbon adatoms using tuned Hubbard U parameters

Ferrimagnetic and antiferromagnetic phase in bilayer graphene nanoflake controlled with external electric fields

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