Cubic C<sub>96</sub>: a novel carbon allotrope with a porous nanocube network

Li, Da; Tian, Fubo; Chu, Binhua; Duan, Defang; Wei, Shuli; Lv, Yunzhou; Zhang, Huadi; Wang, Lu; Lü, Nan; Liu, Bingbing; Cui, Tian

doi:10.1039/c5ta01045d

Cited by 47 publications

(22 citation statements)

References 31 publications

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“…C 60 clathrate is metastable relative to diamond and graphite at ambient pressure, and it has the enthalpy higher than diamond and other carbon clathrates of fcc-C 136 , sc-C 46 , and hex-C 40 [6] at pressure from 0 to 60 GPa. However, the C 60 clathrate is more stable than fullerene C 60 , the experimentally synthesized 3D C 60 [26,27], and other theoretical clathrate structures of bcc-C 6 , sc-C 20 , fcc-C 32 , and C 96 [18][19][20], indicating its viability.…”

Section: Resultsmentioning

confidence: 91%

“…However, similar carbon clathrates have not been synthesized so far. Some pioneer theoretical works demonstrate that these carbon clathrates possess numerous attractive properties, such as good thermoelectric properties, promising mechanical properties, and wide band gap, for potential optoelectronic applications [14][15][16][17][18][19][20][21][22][23][24][25][26][27]. Carbon clathrates generally have low densities and hardness because of their porous structures.…”

Section: Introductionmentioning

confidence: 99%

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Superhard superstrong carbon clathrate

Gao

et al. 2016

Carbon

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Carbon clathrate is a kind of typical carbon allotrope that has an open framework composed of various types of cages, displaying intriguing electronic and mechanical properties. This paper proposes a superhard superstrong carbon clathrate via first-principle calculations. This carbon clathrate, called C 60 clathrate, contains 60 carbon atoms buckled through sp 3-hybridized bonds in a cubic unit cell with symmetry of Im-3m, and possesses the network topology of commonly called binodal net. C 60 clathrate is energetically more stable than fullerene C 60 at ambient pressure, and it is more favorable than graphite at a pressure above 50.1 GPa. C 60 clathrate can be constructed by small C 24 cage and flat C 18 drum. It shows a high density of 3.34 g/cm 3 , which is the densest carbon clathrate to date. The estimated Vickers hardness and tensile strength of C 60 clathrate are comparable with those of diamond, reaching remarkably high values of 91.6 and 90.7 GPa, respectively. The estimated Vickers hardness, tensile strength, and shear strength of C 60 clathrate reach remarkably high values of 82.8, 90.7, and 76.4 GPa, respectively, indicating its superhard and superstrong characteristic. Band structure calculations indicate that C 60 clathrate is semiconductive with a direct band gap of 2.26 eV. C 60 clathrate can be potentially used in photovoltaic devices.

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Section: Resultsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Superhard superstrong carbon clathrate

Gao

et al. 2016

Carbon

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“…Clearly, all nine independent elastic constants of Penta-C 20 are positive and satisfy the above criteria very well, thus proving the mechanical stability of Penta-C 20 . The elastic parameters of HS-C 48 [52], C 96 [18], superprismane [53], C 72 [54], K 6 -carbon, T-carbon [55], and diamond [56] are also listed in Table 2. C 11 , C 22 , and C 33 can be used to characterize the resistance of materials to elastic strain along the x-, y-, and z-axes.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…To date, rich and varied kinds of carbon allotropes have been theoretically predicted or experimentally synthesized, such as C 96 [18], carbon foam [19], P2/m C 54 [20], M-carbon [21], W-carbon [22], C 20 -T [23], T-carbon [24], supercubane [25], and other materials [26]. The database SACADA [27] contains about 500 examples up to May 2017.…”

Section: Introductionmentioning

confidence: 99%

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

et al. 2020

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A metastable sp3-bonded carbon allotrope, Penta-C20, consisting entirely of carbon pentagons linked through bridge-like bonds, was proposed and studied in this work for the first time. Its structure, stability, and electronic and mechanical properties were investigated based on first-principles calculations. Penta-C20 is thermodynamically and mechanically stable, with equilibrium total energy of 0.718 and 0.184 eV/atom lower than those of the synthesized T-carbon and supercubane, respectively. Penta-C20 can also maintain dynamic stability under a high pressure of 100 GPa. Ab initio molecular dynamics (AIMD) simulations indicates that this new carbon allotrope can maintain thermal stability at 800 K. Its Young’s modulus exhibits mechanical anisotropy. The calculated ideal tensile and shear strengths confirmed that Penta-C20 is a superhard material with a promising application prospect. Furthermore, Penta-C20 is a direct band gap carbon based semiconducting material with band gap of 2.89 eV.

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“…Detailed analyses of the deformed atomic structures under tensile strain show that the lattice instability of Imma-carbon is due to the C-C bond break along the [010] direction. Recently, a novel cubic porous carbon allotrope C 96 carbon with intriguing physical properties, such as structural stability, mechanical properties, and dynamical properties, was predicted by Li et al [32]. It is an indirect band gap (1.85 eV) semiconductor with lower density (2.7 g/cm 3 ) and smaller bulk modulus (279 GPa) and is stable at ambient condition.…”

Section: Introductionmentioning

confidence: 99%

C2/m-carbon: structural, mechanical, and electronic properties

Ming

et al. 2015

J Mater Sci

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The structural, mechanical, and electronic properties of C2/m-carbon were studied utilizing the firstprinciples calculations. The calculated lattice parameters and elastic constants of diamond are in excellent agreement with the available experimental data, indicating our calculations for C2/m-carbon are valid and believable. The calculated elastic constants indicate that C2/m-carbon is mechanically stable according to the elastic stability criteria under pressure. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of Poisson's ratio, Young's modulus, and shear modulus, whereas the calculated values of Poisson's ratio and B/G present their brittle manner. B/G increases under increasing pressure with B/G = 1.75 at about 260.74 GPa and v increases observed with increasing pressure with v = 0.26 at about 261.35 GPa for C2/m-carbon, respectively. Our calculations predict that C2/m-carbon is an indirect semiconductor with wide band gap of 4.197 eV.

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Cubic C₉₆: a novel carbon allotrope with a porous nanocube network

Abstract: A novel carbon allotrope C96 with a low density and porous nanocube network has been predicted.

Cited by 47 publications

References 31 publications

Superhard superstrong carbon clathrate

Superhard superstrong carbon clathrate

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

C2/m-carbon: structural, mechanical, and electronic properties

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Cubic C96: a novel carbon allotrope with a porous nanocube network

Abstract: A novel carbon allotrope C96 with a low density and porous nanocube network has been predicted.

Cited by 47 publications

References 31 publications

Superhard superstrong carbon clathrate

Superhard superstrong carbon clathrate

Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

C2/m-carbon: structural, mechanical, and electronic properties

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Cubic C₉₆: a novel carbon allotrope with a porous nanocube network