Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations

Rouhi, S.; Ghasemi, Ali

doi:10.1590/1980-5373-mr-2015-0742

Cited by 18 publications

(4 citation statements)

References 37 publications

(32 reference statements)

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“…The structure of the resulting sheets is closely related to a theoretical carbon allotrope referred to as biphenylene carbon (BPC) or graphenylene. [79][80][81][82][83][84][85] In essence, the structure presented here is a fully hydrogenated version of graphenylene. Graphenylene has been calculated to have an unusual non-delocalized sp 2 carbon structure rather than aromatic.…”

Section: Reaction Pathways Of C 2 H 2 áC 6 H 6 and Access To Other Ex...mentioning

confidence: 99%

Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆to an extended crystalline hydrocarbon

Ward

Huang

Zhu

et al. 2018

Phys. Chem. Chem. Phys.

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The 1 : 1 acetylene-benzene cocrystal, CH·CH, was synthesized under pressure in a diamond anvil cell (DAC) and its evolution under pressure was studied with single-crystal X-ray diffraction and Raman spectroscopy. CH·CH is stable up to 30 GPa, nearly 10× the observed polymerization pressure for molecular acetylene to polyacetylene. Upon mild heating at 30 GPa, the cocrystal was observed to undergo an irreversible transition to a mixture of amorphous hydrocarbon and a crystalline phase with similar diffraction to i-carbon, a nanodiamond polymorph currently lacking a definitive structure. Characterization of this i-carbon-like phase suggests that it remains hydrogenated and may help explain previous observations of nanodiamond polymorphs. Potential reaction pathways in CH·CH are discussed and compared with other theoretical extended hydrocarbons that may be obtained through crystal engineering. The cocrystallization of benzene with other more inert gases may provide a novel pathway to selectively control the rich chemistry of these materials.

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Section: Reaction Pathways Of C 2 H 2 áC 6 H 6 and Access To Other Ex...mentioning

confidence: 99%

Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆to an extended crystalline hydrocarbon

Ward

Huang

Zhu

et al. 2018

Phys. Chem. Chem. Phys.

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“…The presence of a huge dodecagonal pore, which measures 5.47 Å in diameter, adds versatility to GP. This 2D nanostructure exhibits semiconductor behavior with a narrow direct band gap, excellent transport, and mechanical properties . Such facts promote GP as a promising candidate for many applications, including electronic devices, efficient hydrogen storage material, and anodic features for Li- and Na-based batteries. , …”

Section: Introductionmentioning

confidence: 99%

“…This 2D nanostructure exhibits semiconductor behavior with a narrow direct band gap, 19 excellent transport, 20 and mechanical properties. 21 Such facts promote GP as a promising candidate for many applications, including electronic devices, 22 efficient hydrogen storage material, 23 and anodic features for Li-and Na-based batteries. 24,25 Besides the GP monolayer, inorganic graphenylene-like (IGP) structures have been predicted.…”

Section: ■ Introductionmentioning

confidence: 99%

Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Martins,

Laranjeira,

de Azevedo

et al. 2024

ACS Appl. Electron. Mater.

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Computational simulations based on density functional theory (DFT) were carried out to show that biaxial strain (ε; −10% to +10%) engineering is a smart choice to modify the main properties of the two-dimensional inorganic graphenylene-like silicon carbide (IGP-SiC). It was demonstrated that the compressive deformation leads to a buckling effect on the IGP-SiC; however, the planar configuration remains along the tensile strain. The IGP-SiC under both compressive (ε = 0 to −10%) and tensile (ε = 0 to +10%) regimes is thermally stable at 700 K, as unveiled by ab initio molecular dynamics simulations. By assessing the Raman spectrum, the E 2g modes are red-shifted with tensile strain, which is similar to the graphene's tendency. Also, tensile deformation reduces the band gap energy from 3.22 eV (ε = 0%) to 2.48 eV (ε = +10%), leading the IGP-SiC to a visible-light spectrum. On the other hand, the compressive regime induces an opening of the band-gap energy to 4.05 eV (ε = −10%). Other remarkable results for strained IGP-SiC are the photocatalytic properties maintained at biaxial strain because the band edges meet the oxidation and reduction standard potentials, especially for strain regimes from +4% to +10%. Besides this, the IGP-SiC under strain application is a suitable alternative in photocatalytic degradation and water desalination due to its good performance in all pH environments.

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“…So, computer simulation techniques like ab-initio [20], continuum modelling [21] and tight binding [22] can be considered for the evaluation of different properties. Rouhi and Ghasemi [23] investigated the elastic properties of graphenylene using molecular dynamics (MD) simulation and concluded that with increasing temperature, the value of Young's modulus (E) decreases. Researchers also calculated the fracture stress and strain for small graphenylene and the value of E for aspect ratio AR = (L/B) = 1.5 for both armchair and zigzag directions using Lennard jones's potential.…”

Section: Introductionmentioning

confidence: 99%

Computational study on the effect of aspect ratio on Young’s modulus of boron nitride nanosheets

Kumari

Sarangi

2023

Phys. Scr.

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The effect of the aspect ratio on Young’s modulus (E) of boron nitride nanosheet (BNNS) was studied using molecular dynamics simulation techniques employing the Tersoff potential field. The aspect ratio (L/B) of BNNS may influence the elastic properties; therefore, the values are varied from 2 to 12. Our results revealed that the E of BNNS decreased with an increase in the aspect ratio up to 9 and then became stable in both armchair and zigzag directions. It is anticipated that the result will provide a beneficial understanding of the elastic properties of BNNS which can aid in the design and implementation of structured and tailored nanoelectromechanical devices, transistors, sensors, ultralight-weight materials and automotive sectors.

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Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations

Cited by 18 publications

References 37 publications

Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆to an extended crystalline hydrocarbon

Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆to an extended crystalline hydrocarbon

Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Computational study on the effect of aspect ratio on Young’s modulus of boron nitride nanosheets

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Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations

Cited by 18 publications

References 37 publications

Chemistry through cocrystals: pressure-induced polymerization of C2H2·C6H6to an extended crystalline hydrocarbon

Chemistry through cocrystals: pressure-induced polymerization of C2H2·C6H6to an extended crystalline hydrocarbon

Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Computational study on the effect of aspect ratio on Young’s modulus of boron nitride nanosheets

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Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆to an extended crystalline hydrocarbon

Chemistry through cocrystals: pressure-induced polymerization of C₂H₂·C₆H₆to an extended crystalline hydrocarbon