Physical properties of low-dimensional<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi><mml:mi>p</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>-based carbon nanostructures

Meunier, Vincent; Filho, A. G. Souza; Barros, Eduardo B.; Dresselhaus, M. S.

doi:10.1103/revmodphys.88.025005

Cited by 187 publications

(117 citation statements)

References 509 publications

(571 reference statements)

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“…2, is found to decay to zero within 250 ps, which is thus chosen as the upper bound of the integral in Eq. (1). The thermal conductivity is obtained by integrating the averaged HCACF, and the error bar of the calculated thermal conductivity is determined as the standard error of the calculated thermal conductivities from these independent runs.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…For example, lightweight materials with high mechanical strength can be utilized in spacecraft and skyscrapers, while those with high thermal conductivity can find their applications as heat sink materials for power electronics and high performance heat exchangers. In the past few decades, the research on various kinds of carbon allotropes, from bulk diamond and graphite to low-dimensional fullerene, carbon nanotube (CNT) and graphene, has stimulated remarkable progress in fundamental material sciences [1]. A few carbon allotropes, especially the low-dimensional graphene and CNT, possess high mechanical strength [2] and high thermal conductivity [3].…”

Section: Introductionmentioning

confidence: 99%

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On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

Pang

Wei

et al. 2017

Carbon

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a b s t r a c tCarbon honeycomb is a 3-dimensional carbon allotrope experimentally discovered recently, but its lattice structure has not been well identified. In this paper, we perform density-functional theory (DFT) calculations to examine the stability of carbon honeycombs with different configurations (chirality and sidewall width). We find that graphene nanoribbons with both zigzag edges and armchair edges can form stable carbon honeycombs if sp 3 carbon-carbon bonding is formed in the junction. We further study the mechanical properties and the thermal conductivity of carbon honeycombs with different chirality and the sidewall widths using both DFT calculations and molecular dynamics simulations. All these stable carbon honeycombs exhibit superior mechanical properties (large strength and ductility) and high thermal conductivity (larger than 100 W/m K) with a density as low as 0.5 g/cm 3. Light-weight carbon honeycombs could be promising functional materials for many engineering applications.

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Section: Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

Pang

Wei

et al. 2017

Carbon

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“…attract a lot of attention in the last decade due to its unique electrical and mechanical properties [1][2][3][4]. However, despite the tremendous success in the lab-based research, the lack of the "killer" graphene-based applications limits the spread of the graphene technology in our daily life [5,6].…”

Section: Introductionmentioning

confidence: 99%

Decoupling of graphene from Ni(111) via formation of an interfacial NiO layer

Dedkov

Klesse

Becker

et al. 2017

Carbon

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The combination of the surface science techniques (STM, XPS, ARPES) and density-functional theory calculations was used to study the decoupling of graphene from Ni(111) by oxygen intercalation. The formation of the antiferromagnetic (AFM) NiO layer at the interface between graphene and ferromagnetic (FM) Ni is found, where graphene protects the underlying AFM/FM sandwich system. It is found that graphene is fully decoupled in this system and strongly p-doped via charge transfer with a position of the Dirac point of (0.69 ± 0.02) eV above the Fermi level. Our theoretical analysis confirms all experimental findings, addressing also the interface properties between graphene and AFM NiO.

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“…094414 A central concept in the vast field of carbon-based nanostructures is the fact that their electronic properties can change dramatically depending on their atomic structure. Thus, graphite, graphene, nanotubes, and fullerenes all share the same atomic scale building blocks, carbon atoms with sp 2 chemical bond, yet their electronic properties are very different [1]. Many remarkable electronic properties of graphene and other sp 2 nanostructures, such as electron-hole symmetry [2][3][4], the existence of zero-energy modes [2,5], and the rules that govern spin exchange interactions [6][7][8][9] derive from the bipartite nature of the honeycomb lattice.…”

mentioning

confidence: 99%

Engineering spin exchange in nonbipartite graphene zigzag edges

et al. 2016

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The rules that govern spin exchange interaction in pristine graphene nanostructures are constrained by the bipartite character of the lattice, so that the sign of the exchange is determined by whether magnetic moments are on the same sublattice or not. The synthesis of graphene ribbons with perfect zigzag edges and a fluoranthene group with a pentagon ring, a defect that breaks the bipartite nature of the honeycomb lattice, has been recently demonstrated. Here we address how the electronic and spin properties of these structures are modified by such defects, both for indirect exchange interactions as well as the emergent edge magnetism, studied both with density functional theory and mean-field Hubbard model calculations. In all instances we find that the local breakdown of the bipartite nature at the defect reverts the sign of the otherwise ferromagnetic correlations along the edge, introducing a locally antiferromagnetic intraedge coupling and, for narrow ribbons, also revert the antiferromagnetic interedge interactions that are normally found in pristine ribbons. Our findings show that these pentagon defects are a resource that permits us to engineer the spin exchange interactions in graphene-based nanostructures. DOI: 10.1103/PhysRevB.94.094414 A central concept in the vast field of carbon-based nanostructures is the fact that their electronic properties can change dramatically depending on their atomic structure. Thus, graphite, graphene, nanotubes, and fullerenes all share the same atomic scale building blocks, carbon atoms with sp A bipartite lattice can be split in two interpenetrating sublattices, A and B, such that first neighbors of A sites are always B sites, and vice versa. Whereas in two-dimensional (2D) graphene the wave functions have the same weight on both sublattices, in structures where there are more atoms of one type than the other, such as zigzag edges, there are zero modes whose wave function is 100% sublattice polarized [2,8]. These states play a crucial role in our understanding of one of the most exciting theory predictions regarding graphene so far, namely, the existence of local moments with ferromagnetic correlations in sublattice imbalanced graphene structures, such as zigzag edges [7,8,[10][11][12][13], graphene functionalized with hydrogen [13][14][15], and a variety of planar aromatic hydrocarbons [16,17]. Whereas a direct experimental local probe of the magnetization is still missing, indirect experimental evidence in full agreement with density functional theory (DFT) and model Hamiltonian calculations [18][19][20][21] supports the existence of sublattice polarized states that most likely host unpaired electrons.Interestingly, the chemical approach recently reported by Ruffieux et al. [19,20] has produced both ribbons with large sections of pristine zigzag edges as well as edges decorated with a fluoranthene group (FG), 1 as those shown in Figs. 1(a) 1 The FG is defined by analogy with the fluoranthene molecule, which structurally comprises one napthalene group and one benz...

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Physical properties of low-dimensionalsp2-based carbon nanostructures

Cited by 187 publications

References 509 publications

On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

Decoupling of graphene from Ni(111) via formation of an interfacial NiO layer

Engineering spin exchange in nonbipartite graphene zigzag edges

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