A novel two-dimensional sp-sp2-sp3 hybridized carbon nanostructure with a negative in-plane Poisson ratio and high electron mobility

Zhang, Wei; Chai, Changchun; Fan, Qingyang; Song, Yanxing; Yang, Yintang

doi:10.1016/j.commatsci.2020.109904

Cited by 23 publications

(5 citation statements)

References 62 publications

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“…The in-plane Young’s moduli expressed by Y x = Y y = ( C 11 C 22 – C 12 2 )/ C 11 are 286.83 N/m, which are higher than those of penta-graphene ( Y x = Y y = 266.20 N/m) and comparable to those of tetrahexcarbon ( Y x = 287.87 N/m, Y y = 280.71 N/m) . Additionally, TQ-graphene possesses NPRs since the negative value of C 12 , viz., ν x = ν y = C 12 / C 11 = – 0.39, which are much higher than those of penta-graphene (−0.068), ographene (−0.11), TAL-carbon (−0.060/–0.066), and Be 5 C 2 (−0.16/–0.041) …”

Section: Resultsmentioning

confidence: 81%

“…The elastic constants are 2 )/C 11 are 286.83 N/m, which are higher than those of penta-graphene (Y x = Y y = 266.20 N/m) 39 and comparable to those of tetrahexcarbon (Y x = 287.87 N/m, Y y = 280.71 N/m). 40 Additionally, TQgraphene possesses NPRs since the negative value of C 12 , viz., ν x = ν y = C 12 /C 11 = − 0.39, which are much higher than those of penta-graphene (−0.068), 39 ographene (−0.11), 43 TALcarbon (−0.060/−0.066), 44 and Be 5 C 2 (−0.16/−0.041). 45 To assess the feasibility of exfoliating the TQ-graphene monolayer, we calculate the cleavage energy using a fourlayered slab (Figure 1d).…”

Section: Resultsmentioning

confidence: 99%

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Theoretical Prediction of Janus TQ-Graphene as a Metallic Two-Dimensional Carbon Allotrope with Negative Poisson’s Ratios for High Capacity Sodium-Ion Batteries

Zheng

et al. 2023

ACS Appl. Nano Mater.

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Carbonaceous materials are considered the most promising anode materials for sodium-ion batteries (SIBs) due to their abundant active sites, high electronic conductivity, and good mechanical stability. However, two typical types of carbon materials, graphite and graphene, are unsuitable for Na storage arising from π-electron delocalization. The introduction of Janus structure in graphene can disrupt the extended sp 2 conjugated network and thus enhance the surface reactivity. Herein, inspired by the dissymmetric structural characteristics of triquinacene, we construct a metallic two-dimensional Janus carbon allotrope, termed TQ-graphene. After confirming its dynamical, thermal, and mechanical stability, we find that TQ-graphene is an auxetic material with large in-plane negative Poisson’s ratios. Furthermore, it exhibits excellent performance as an anode material for SIBs with an extremely high capacity of 2436 mA h g–1, a small diffusion barrier (0.01∼0.34 eV), and a low average voltage (0.32 V).

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Section: Resultsmentioning

confidence: 81%

Section: Resultsmentioning

confidence: 99%

Theoretical Prediction of Janus TQ-Graphene as a Metallic Two-Dimensional Carbon Allotrope with Negative Poisson’s Ratios for High Capacity Sodium-Ion Batteries

Zheng

et al. 2023

ACS Appl. Nano Mater.

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“…Based on the previously 3D pentadiamond, Younis et al [180] investigated a 2D buckled metallic porous C558 consisting of 5-5-8 carbon rings as a promising high-capacity anode material for Li-, Na-, and K-ion batteries (Figure 10L). Zhang et al successfully predicted TAL-carbon structure containing sp-sp 2 -sp 3 hybridized carbon atoms via DFT calculations, [181] TAL-carbon (Figure 10M), which is obtained by inserting some alkyne into tetrahexcarbon.…”

Section: Other Theoretically Predicted Structurementioning

confidence: 99%

Zero to Three Dimension Structure Evolution from Carbon Allotropes to Phosphorus Allotropes

Chen

et al. 2022

Adv Materials Inter

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As the promising and highly‐focused materials after silicon, carbon, and phosphorus promote the development of nanotechnology due to its allotropes with unique structures and properties. The carbon allotropes of 0D fullerene, 1D carbon nanotube, and 2D graphene stimulate the investigation of structures, synthesis, properties, and further applications of carbon nanomaterials. Analogous to carbon, phosphorus is demonstrated to have a rich phase diagram. 0D phosphorus fullerenes, 1D phosphorus nanotubes and fibrous red phosphorus, and recently 2D black phosphorene and violet phosphorene have unique structures analogous to carbon fullerene, carbon nanotube, and graphene, is developed. The photoelectronic properties and further applications of the phosphorus allotropes as semiconductors, energy storage materials, biomaterials, and sensors are also investigated. Great efforts are dedicated to studies of the synthesis, structure, and properties of carbons and phosphorus. However, there is no systematic review of the structure of phosphorus allotropes compared to carbon allotropes. Herein, the structures along with possible future perspective of carbon and phosphorus allotropes review and compare in this work based on the classification of different dimensions.

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“…It should be noted that THC is obtained from PG via a Stone-Wales transformation. THC and PG serve as the basis structures for the designation of other structures. ,− …”

Section: Introductionmentioning

confidence: 99%

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Rad

Foroutan

2023

Langmuir

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Graphene and its allotropes have attracted attention due to their special electronic, mechanical, and thermal properties. Numerous studies investigate their wetting behavior. Tetrahexcarbon (THC) is a new carbon allotrope and is obtained from pentagraphene. This research, examines THC's wettability properties using reactive molecular dynamics (MD) and density functional theory (DFT) simulations. The results of molecular dynamics simulation reveal that THC is a hydrophobic substrate with a contact angle of 113.4°± 2.8°. Using molecular dynamics, this research also evaluates quantities such as contact diameter, dipole moment, and density profile of water droplet. In addition, hydrogen and oxygen atoms' distribution functions, hydrogen bonds, path of the droplet's center of mass, and potential energy surface are presented. According to the simulation results, the droplet's structure on THC is slightly layered. Also, the water molecules' orientations in the interface are such that they do not allow the hydrogen bonds to form between water molecules and the THC substrate. The results of MD show that there are two different behavioral patterns for the hydrogen bonds between and within the water droplet's layers. Furthermore, this research utilizes DFT and AIMD in order to show how a water molecule interacts with THC. DFT exhibits that the water molecule's hydrogen atoms are toward the substrate. But an opposite configuration happens in the droplet−THC interface. The results of the atoms-in-molecules (AIM) theory indicate that there is a weak interaction between the water molecules and the THC substrate. The thermochemical results reveal that water molecules' adsorption is within the range of physical adsorption. Finally, NBO analysis shows that the THC's carbon atoms have a permanent partial charge. These results confirm that the THC is a hydrophobic material.

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A novel two-dimensional sp-sp2-sp3 hybridized carbon nanostructure with a negative in-plane Poisson ratio and high electron mobility

Cited by 23 publications

References 62 publications

Theoretical Prediction of Janus TQ-Graphene as a Metallic Two-Dimensional Carbon Allotrope with Negative Poisson’s Ratios for High Capacity Sodium-Ion Batteries

Theoretical Prediction of Janus TQ-Graphene as a Metallic Two-Dimensional Carbon Allotrope with Negative Poisson’s Ratios for High Capacity Sodium-Ion Batteries

Zero to Three Dimension Structure Evolution from Carbon Allotropes to Phosphorus Allotropes

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

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