When is 6 less than 5? Penta- to hexa-graphene transition

Cranford, Steven W.

doi:10.1016/j.carbon.2015.09.092

Cited by 74 publications

(56 citation statements)

References 69 publications

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“…[19] In fact, another molecular dynamics study demonstrated that upon uniaxial loading penta-graphene transforms into graphene through stable intermediates consisting of mixtures of pentagons and hexagons. [32] As opposed to this previous study, we report a rather sudden transformation of penta-graphene under uniaxial strain into what is identified as biphenylene. [33][34][35][36][37][38][39][40] The study was conducted using Density Functional Theory.…”

Section: Introductioncontrasting

confidence: 99%

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Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

et al. 2017

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The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire problems. However, an understanding of the mechanism of transformation between carbon allotropes at a microscopic level is crucial for its development into highly desirable materials. In this work we report such a phase transformation between two carbon allotropes, from penta-graphene (a semiconductor) into biphenylene (a metal) under uniaxial loading. Using density functional theory we demonstrated that the phase transformation occurs through a synchronized reorganization of the carbon atoms with a simultaneous drop in energy. The results of this work confirms that penta-graphene is a metastable structure. On the other hand, a rigorous analysis of biphenylene suggests that it is an energetically, mechanically, dynamically and thermally stable structure, both in the form of a sheet and a tube. Its electronic structure suggests that it is metallic in both these forms.Therefore, this work unravels the possibility of phase transition in 2-D carbon systems and thereby designing nano-materials capable of altering their properties in an instant. Furthermore, heating biphenylene sheet at a high temperature (5000K) revealed another phase transformation into a more stable hexa-graphene like structure. This proposes thermal annealing as a possible method of synthesizing one 2-D carbon allotrope from another.

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Section: Introductioncontrasting

confidence: 99%

“…Instead of the gradual and local transformation proposed by the force field study, [32] the phase transition was found to be a global phenomenon where all atoms moved in unison.…”

Section: Introductionmentioning

confidence: 73%

Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

et al. 2017

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“…Such thermal-induced phase transition phenomenon is consistent with the previous studies on penta-graphene, in which high kinetic energy (i.e., temperature) is found to overcome the energy barrier and trigger the transition from pentagonal to hexagonal carbon rings. 13 The observation also agrees with the ab initio calculations, in which penta-graphene is found to be able to withstand a temperature about 1000 K. 4 For other examined temperatures from 10 to 1100 K, similar phase transition processes were detected during the plastic deformation. As illustrated in Figure 5a, the carbon ring ratio shares a similar profile under different temperatures.…”

Section: Resultssupporting

confidence: 79%

Mechanical Properties of Penta-Graphene Nanotubes

et al. 2017

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Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into penta-graphene nanotubes (PGNTs). Herein, we perform the first simulation study of mechanical properties of PGNTs under uniaxial tension. In addition to comparable mechanical properties with that of carbon nanotubes (CNT), it is found that PGNTs possess promising extensibility with typical plastic behavior due to the irreversible pentagonto-polygon structural transformation and the hexagon carbon ring becomes the dominating structural motif after the transformation. The plastic characteristic of PGNTs is inherent with strain-rate and tube-diameter independences. Moreover, within ultimate temperature (T < 1100 K), tensile deformed PGNTs manifest similar phase transition with an approximate transition ratio from pentagon to hexagon. The intrinsic insight provides a fundamental understanding of mechanic properties of PGNTs, which should open up a novel perspective for the design of plastic carbon-based nanomaterials.2

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“…Thus, the combination of sp 2 and sp 3 hybridized carbon atoms that made up PG have resulted in lesser electronic stability making PG metastable with respect to graphite and diamond. Through molecular dynamics simulations, Cranford reported that PG is also less energetically preferable.compared to other 2D carbon allotropes such phagraphene and Haeckelite, linking the lowering of electronic stability to the increase in percentage of constituent pentagons [29]. However, Zhang et al have shown that PG is more stable than some nanoporous carbon phases such as 3D T-carbon, 2D a egraphyne, and (3, 12)-carbon sheet [25].…”

Section: Resultsmentioning

confidence: 99%

“…Ab initio calculations have shown that PG has many interesting properties, which include mechanical, dynamic, and thermal stability, high ideal strength, negative Poisson ratio, and wide quasi-direct band gap [25e28]. PG can also be transitioned to graphene via applied strain or temperature change [29].…”

Section: Introductionmentioning

confidence: 99%