Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes

Niu, Haiyang; Chen, Xing-Qiu; Wang, Shibing; Li, Dianzhong; Mao, Wendy L.; Li, Yiyi

doi:10.1103/physrevlett.108.135501

Cited by 172 publications

(88 citation statements)

References 31 publications

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“…The high-energy barrier between graphite and diamond makes it possible for both graphite and diamond to coexist in nature. However, recent experimental (41) and theoretical (45) advances have identified many intermediate phases between graphite and diamond during cold compression of graphite. Some of these phases are pressure-recovered, i.e., they can exist when the external pressure is removed.…”

Section: Discussionmentioning

confidence: 99%

Penta-graphene: A new carbon allotrope

Zhang

Zhou

Wang

et al. 2015

Proc. Natl. Acad. Sci. U.S.A.

1,144

854

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A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons and resembling the Cairo pentagonal tiling, is proposed. State-of-the-art theoretical calculations confirm that the new carbon polymorph is not only dynamically and mechanically stable, but also can withstand temperatures as high as 1000 K. Due to its unique atomic configuration, penta-graphene has an unusual negative Poisson's ratio and ultrahigh ideal strength that can even outperform graphene. Furthermore, unlike graphene that needs to be functionalized for opening a band gap, penta-graphene possesses an intrinsic quasi-direct band gap as large as 3.25 eV, close to that of ZnO and GaN. Equally important, penta-graphene can be exfoliated from T12-carbon. When rolled up, it can form pentagon-based nanotubes which are semiconducting, regardless of their chirality. When stacked in different patterns, stable 3D twin structures of T12-carbon are generated with band gaps even larger than that of T12-carbon. The versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.carbon allotrope | carbon pentagon | stability | negative Poisson's ratio | electronic structure C arbon is one of the most versatile elements in the periodic table and forms a large number of allotropes ranging from the well-known graphite, diamond, C 60 fullerene (1), nanotube (2), and graphene (3) to the newly discovered carbon nanocone (4), nanochain (5), graphdiyne (6), as well as 3D metallic structures (7,8). The successful synthesis of graphene (3) has triggered considerable interest in exploring novel carbon-based nanomaterials. A wealth of 2D carbon allotropes beyond graphene has since been studied (see SI Appendix, Table S1 for details). Although some of these polymorphs such as graphdiyne (6) are metastable compared with graphene, they have been successfully synthesized. Moreover, some 2D carbon allotropes are predicted to exhibit remarkable properties that even outperform graphene, such as anisotropic Dirac cones (9), inherent ferromagnetism (10), high catalytic activity (6), and potential superconductivity related to the high density of states at the Fermi level (11). These results demonstrate that many of the novel properties of carbon allotropes are intimately related to the topological arrangement of carbon atoms and highlight the importance of structure-property relationships (12).Pentagons and hexagons are two basic building blocks of carbon nanostructures. From zero-dimensional nanoflakes or nanorings (13) to 1D nanotube, 2D graphene, and 3D graphite and metallic carbon phases (7,8), hexagon is the only building block. Extended carbon networks composed of only pentagons are rarely seen. Carbon pentagons are usually considered as topological defects or geometrical frustrations (14) as stated in the well-known "isolated pentagon rule" (IPR) (15) for fullerenes, where pentagons must be separated from each other by surrounding hexagons to reduce the steric stress. For instance, C 60 ...

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Section: Discussionmentioning

confidence: 99%

Penta-graphene: A new carbon allotrope

Zhang

Zhou

Wang

et al. 2015

Proc. Natl. Acad. Sci. U.S.A.

1,144

854

View full text Add to dashboard Cite

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“…33 However, Mao et al find cold-compressing graphite leads to new superhard carbon allotropes differing from diamond. 34 A few candidates including R and P carbon, 20 bct C 4 , 26 W-C, 35 M-C, 36 and Z-C 37 have been proposed to match with the experimental results. Compressing CNTs yields more interesting but perplexing phases owing to the structural complexity of CNTs, such as chirality, diameter, single-wall or multi-wall.…”

Section: Introductionmentioning

confidence: 63%

“…Compressing CNTs yields more interesting but perplexing phases owing to the structural complexity of CNTs, such as chirality, diameter, single-wall or multi-wall. 20,[38][39][40][41][42][43] However, with the development and improvement of experimental techniques, small and homogeneous CNTs might be achieved and used as fundamental building block for other structures or devices. Actually, many studies have been performed to achieve this goal.…”

Section: Introductionmentioning

confidence: 99%

“…Besides the well-known diamond, graphite, fullerenes, 1 carbon nanotube(CNTs), 2 amorphous carbon 3 and graphene, 4,5 many other carbon allotropes have been presented in the past decade, including graphdiyne, 6 bcc-C6, 7 HOP graphene, 8 oC32, 9 net W carbon, 10 H-net, 11 GT-8 and CT-12, 12 sp 2 -diamond and cubic-graphite, 13 oP24-I, oP24-II, oP20, oP28, mP16 and mS32, 14 T-carbon, 15 OPG-L and OPG-Z, 16 hexagon-preserving carbon foams, 17 O-carbon, 18 amorphous diamond, 19 R and P carbon, 20 hP3 tI12, and tP12, 21 yne-carbon and tetrayne-carbon, 22 T graphene, 23 oC16, 24 X-carbon and Y-carbon, 25 bct C 4 , 26 carbon schwarzites, 27 K 4 -carbon, 28 T 6 and T 14 -carbon. 29 Their mechanical and electrical properties vary significantly from superhard to soft and from metallic to insulating, which enriches the real applications of carbon materials tremendously.…”

Section: Introductionmentioning

confidence: 99%

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Multiporous carbon allotropes transformed from symmetry-matched carbon nanotubes

Cai

Wang

et al. 2016

AIP Advances

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Carbon nanotubes (CNTs) with homogeneous diameters have been proven to transform into new carbon allotropes under pressure but no studies on the compression of inhomogeneous CNTs have been reported. In this study, we propose to build new carbon allotropes from the bottom-up by applying pressure on symmetry-matched inhomogeneous CNTs. We find that the (3,0) CNT with point group C3v and the (6,0) CNT with point group C6v form an all sp3 hybridized hexagonal 3060-Carbon crystal, but the (4,0) CNT with point group D4h and the (8,0) CNT with point group D8h polymerize into a sp2+sp3 hybridized tetragonal 4080-Carbon structure. Their thermodynamic, mechanical and dynamic stabilities show that they are potential carbon allotropes to be experimentally synthesized. The multiporous structures, excellently mechanical properties and special electronic structures (semiconductive 3060-Carbon and semimetallic 4080-Carbon) imply their many potential applications, such as gases purification, hydrogen storage and lightweight semiconductor devices. In addition, we simulate their feature XRD patterns which are helpful for identifying the two carbon crystals in future experimental studies.

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“…15 This post-graphite phase has been extensively explored to identify candidate crystal structures, including sp 2 -sp 3 hybrid (3,0)/(4,0), 22 and sp 3 -hybridized M-carbon, bct-C 4 , F-carbon, X-carbon, Y-carbon, W-carbon, Z-carbon, and P-carbon. [23][24][25][26][27][28][29][30] Considering that i-carbon is usually accompanied by diamond, n-diamond, or amorphous carbon, theoretical simulations are a necessary and powerful tool to elucidate its ambiguous crystal structure. In this study, four sp 2 -sp 3 hybrid carbon allotropes are proposed on the basis of first principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Superhard sp2–sp3 hybrid carbon allotropes with tunable electronic properties

Zhao

et al. 2016

AIP Advances

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Four sp2–sp3 hybrid carbon allotropes are proposed on the basis of first principles calculations. These four carbon allotropes are energetically more favorable than graphite under suitable pressure conditions. They can be assembled from graphite through intralayer wrinkling and interlayer buckling, which is similar to the formation of diamond from graphite. For one of the sp2–sp3 hybrid carbon allotropes, mC24, the electron diffraction patterns match these of i-carbon, which is synthesized from shock-compressed graphite (H. Hirai and K. Kondo, Science, 1991, 253, 772). The allotropes exhibit tunable electronic characteristics from metallic to semiconductive with band gaps comparable to those of silicon allotropes. They are all superhard materials with Vickers hardness values comparable to that of cubic BN. The sp2–sp3 hybrid carbon allotroes are promising materials for photovoltaic electronic devices, and abrasive and grinding tools.

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Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes

Cited by 172 publications

References 31 publications

Penta-graphene: A new carbon allotrope

Penta-graphene: A new carbon allotrope

Multiporous carbon allotropes transformed from symmetry-matched carbon nanotubes

Superhard sp2–sp3 hybrid carbon allotropes with tunable electronic properties

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