Mechanical behavior of interlayer-bonded nanostructures obtained from bilayer graphene

Muniz, André R.; Machado, Alyne S.; Maroudas, Dimitrios

doi:10.1016/j.carbon.2014.10.003

Cited by 66 publications

(57 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…quite well when compared to experimental or DFT calculated data for carbon nanostructures. We employed these potentials to compute the properties for a representative armchair CNT (with a diameter similar to those of the fullerene with sp 2 interconnections) and single layer graphene (also shown in Table 2); these values agree with previous studies [27,39,40] and show the aforementioned discrepancies in the predictions. These values are also used as reference states for the properties of our nanostructures.…”

Section: Mechanical Propertiessupporting

confidence: 76%

“…Carbon-based nanostructures (graphene, carbon nanotubes, diamond nanothreads, carbyne chains) are well-known to exhibit outstanding mechanical properties, exceeding those of conventional engineering materials [7,27,28,38]. Therefore, it would be reasonable to expect a similar behavior for the PF-based superstructures introduced in the present study.…”

Section: Mechanical Propertiesmentioning

confidence: 78%

“…The first was fitted to study C/Ni chemistry and extended to functionalized graphene [25], and the second was developed to describe the chemistry of condensed carbon phases and revised to study defects in graphite and include C-H bonds [26]. For the simulations using AIREBO, we set the C-C cutoff distance to 2.0 Å to avoid spurious high forces at higher strains, as done in previous works [27,28]. For the analysis of gas transport through the nanostructures, the Lennard-Jones (LJ) potential in conjunction with the coulombic interaction potential were used to describe the interactions between gas molecules and the solid surfaces.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

See 2 more Smart Citations

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes

Pagnussati

Kleinpaul

Paupitz

et al. 2018

Carbon

Self Cite

View full text Add to dashboard Cite

Highly porous and mechanically stable nanostructures are of great interest for applications in selective membranes, adsorbents, catalysts and sensors. In this study, we use Density Functional Theory calculations and Molecular Dynamics (MD) simulations to demonstrate the feasibility of a novel class of porous carbon-based nanostructures with uniform pore size distributions, formed by covalent bonding of porous fullerenes. Their corresponding mechanical and electronic properties are evaluated, and results show that they typically exhibit an outstanding mechanical strength and electronic behavior ranging from metallic to semiconducting, depending on the hybridization of the covalent interconnections and dimensionality. The efficacy of these materials as molecular sieves is also demonstrated using MD simulations of gas transport across the nanoporous structure. This combination of properties makes these nanostructures suitable for the development of novel porous functional materials with several potential applications.

show abstract

Section: Mechanical Propertiessupporting

confidence: 76%

Section: Mechanical Propertiesmentioning

confidence: 78%

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

See 1 more Smart Citation

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes

Pagnussati

Kleinpaul

Paupitz

et al. 2018

Carbon

Self Cite

View full text Add to dashboard Cite

show abstract

“…Moiré graphene/h-BN structure consists of some different areas23. Two of them look like AA- and AB- stacking areas, similar to Moiré graphene bilayer.…”

mentioning

confidence: 99%

Bilayered graphene/h-BN with folded holes as new nanoelectronic materials: modeling of structures and electronic properties

Чернозатонский

Demin

Bellucci

2016

Sci Rep

View full text Add to dashboard Cite

The latest achievements in 2-dimensional (2D) material research have shown the perspective use of sandwich structures in nanodevices. We demonstrate the following generation of bilayer materials for electronics and optoelectronics. The atomic structures, the stability and electronic properties of Moiré graphene (G)/h-BN bilayers with folded nanoholes have been investigated theoretically by ab-initio DFT method. These perforated bilayers with folded hole edges may present electronic properties different from the properties of both graphene and monolayer nanomesh structures. The closing of the edges is realized by C-B(N) bonds that form after folding the borders of the holes. Stable ≪round≫ and ≪triangle≫ holes organization are studied and compared with similar hole forms in single layer graphene. The electronic band structures of the considered G/BN nanomeshes reveal semiconducting or metallic characteristics depending on the sizes and edge terminations of the created holes. This investigation of the new types of G/BN nanostructures with folded edges might provide a directional guide for the future of this emerging area.

show abstract

“…50−52 Mechanical and thermal properties of the material can also be varied and tuned according to the degree of structural modification as demonstrated in classical molecular dynamics (MD) simulations. 53,54,65 The interesting combination of properties exhibited by these materials makes them suitable for a series of applications in nanoelectronics and development of nanosensors.…”

Section: Introductionmentioning

confidence: 99%

Carbon-Based Nanostructures Derived from Bilayer Graphene with Zero Thermal Expansion Behavior

Muniz

Fonseca

2015

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

Low or zero thermal expansion (ZTE) materials are suitable for applications requiring low dimensional changes under large temperature variations. Using density functional theory calculations and classical molecular dynamics simulations, we demonstrate that tailoring the density of covalent carbon−carbon interlayer bonds in bilayer graphene tunes its thermal expansion coefficient from negative to positive values at room temperature and, most exciting, causes it to exhibit ZTE behavior in a wide range of temperatures.

show abstract

Mechanical behavior of interlayer-bonded nanostructures obtained from bilayer graphene

Cited by 66 publications

References 64 publications

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes

Nanoporous carbon superstructures based on covalent bonding of porous fullerenes

Bilayered graphene/h-BN with folded holes as new nanoelectronic materials: modeling of structures and electronic properties

Carbon-Based Nanostructures Derived from Bilayer Graphene with Zero Thermal Expansion Behavior

Contact Info

Product

Resources

About