&lt;title&gt;Construction of nano-objects and molecular dynamics simulation&lt;/title&gt;

Nelayev, Vladislav; Mironchik, Pavel S.

doi:10.1117/12.555441

Cited by 9 publications

(11 citation statements)

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“…2.0 ∼ 3.0 V 6 armchair line ∼ 2.0 ∼ 2.0 about 1.0-1.5 µ B , in good agreement with earlier work [5,45,[47][48][49]. Similarly, we predict that the magnetic moment for V 3 to be about 1.0 µ B , which is again close to earlier estimates [45,47,51]. Structural defects that are composed of V 1 or V 3 in one of the layers possess a magnetic moment as seen for…”

Section: Structuresupporting

confidence: 93%

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

Vuong

Trevethan

Latham

et al. 2017

J. Phys.: Condens. Matter

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AA-stacked graphite and closely related structures, where carbon atoms are located in registry in adjacent graphene layers, are a feature of graphitic systems including twisted and folded bilayer graphene, and turbostratic graphite. We present the results of ab initio density functional theory calculations performed to investigate the complexes that are formed from the binding of vacancy defects across neighbouring layers in AA-stacked bilayers. As with AB stacking, the carbon atoms surrounding lattice vacancies can form interlayer structures with sp bonding that are lower in energy than in-plane reconstructions. The sp interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp bonded 'wormhole' or tunnel defect between the layers. We also identify a new class of 'mezzanine' structure characterised by sp interlayer bonding, resembling a prismatic vacancy loop. The V hexavacancy variant, where six sp carbon atoms sit midway between two carbon layers and bond to both, is substantially more stable than any other vacancy aggregate in AA-stacked layers. Our focus is on vacancy generation and aggregation in the absence of extreme temperatures or intense beams.

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Section: Structuresupporting

confidence: 93%

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

Vuong

Trevethan

Latham

et al. 2017

J. Phys.: Condens. Matter

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“…24 Divacancies in graphene counteract magnetism due to the formation of two carbon pentagons. 25 For an even number of vacancies both spin polarized and non-polarized cases have been reported, while magnetism is maintained for an odd number of vacancies.…”

Section: Resultsmentioning

confidence: 99%

Oxidation of monovacancies in graphene by oxygen molecules

et al. 2011

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CitationKaloni TP, Cheng YC, Faccio R, Schwingenschlögl U We study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address the local magnetic moments which develop at monovacancies and show that they remain intact when a molecule is adsorbed such that the dangling carbon bonds are not fully saturated. However, the lowest energy configuration does not maintain dangling bonds and is found to be semiconducting. Our data can explain the experimentally observed behavior of graphene under exposure to an oxygen plasma.

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“…The second way is to incorporate TM atoms in graphene vacancies; single vacancy (SV) or double vacancy (DV). Very recently, the energetics as well as the structural and magnetic properties of individual TM atoms embedded in SV and DV in graphene have been studied [10][11][12][13]. The binding energies in these cases have been predicted to be far greater than those in the case of TM adatoms on graphene.…”

Section: Lk12889 R Ementioning

confidence: 99%

Magnetic Anisotropy and Engineering of Magnetic Behavior of the Edges in Co Embedded Graphene Nanoribbons

2012

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Using first-principles calculations, we demonstrate the existence of anisotropic ferromagnetic interactions in Co embedded graphene nanoribbons (GNRs). Spin polarization of the edge states is found to alter significantly compared to the metal-free cases. Our findings can all be well-justified as the output of the interplay between the development of an induced spin polarization in the neighborhood of the Co atoms and the maintaining of the polarization picture of the Co-free GNR. Based on our results, we propose an efficient pathway for graphene-based spintronics applications.

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<title>Construction of nano-objects and molecular dynamics simulation</title>

Cited by 9 publications

References 0 publications

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

Interlayer vacancy defects in AA-stacked bilayer graphene: density functional theory predictions

Oxidation of monovacancies in graphene by oxygen molecules

Magnetic Anisotropy and Engineering of Magnetic Behavior of the Edges in Co Embedded Graphene Nanoribbons

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