First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons

Bu, Hongxia; Zhao, Mingwen; Wang, Aizhu; Wang, Xiaopeng

doi:10.1016/j.carbon.2013.08.035

Cited by 53 publications

(26 citation statements)

References 63 publications

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“…However, covalent-bonded graphyne polymer has been rarely studied. Recently, two covalent-bonded graphyne polymers are designed theoretically and are predicted to be hard and brittle; these polymers also exhibit tunable electronic properties [19,20]. Considering the diversity of graphyne, more covalent-bonded graphyne polymers are expected.…”

Section: Introductionmentioning

confidence: 99%

Covalent-bonded graphyne polymers with high hardness

Wang

et al. 2014

J. Superhard Mater.

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Section: Introductionmentioning

confidence: 99%

Covalent-bonded graphyne polymers with high hardness

Wang

et al. 2014

J. Superhard Mater.

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“…The density of TBBC is 2.8 g/cm 3 , which is higher than that 2.27 g/cm 3 of graphite. 42 The bond length is 1.383 and 1.387 Å for b 1 and b 2 in sp 2 -hybridized benzene core, respectively. Both of them are less than that (1.42 Å) of graphene.…”

Section: Theoretical Methodsmentioning

confidence: 99%

A sp2+sp3 hybridized carbon allotrope transformed from AB stacking graphyne and THD-graphene

Shang

Zeng

et al. 2018

AIP Advances

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New carbon allotropes can be designed by combining sp, sp2 and sp3 three hybridization states. And the hybridization states or coordination numbers of carbon atoms can be changed by applying high pressure on carbon materials. In this study, a common high pressure phase (named as TBBC) transformed from AB-stacking graphyne or THD-graphene is predicted. Its kinetic stability is examined using finite displacement method. We find that the sp2 and sp3 hybridized carbon atoms behave different vibration features at high frequency region. Both graphene-like and diamond-like vibration peaks occurs. Phase transition energy barriers from both graphyne and THD-graphene to TBBC are estimated. Electronic structure calculations show that the TBBC is an indirect semiconductor with a bandgap of 0.66 eV. The ideal tensile strength of TBBC is high in [0001] and [11¯00] directions, but is weak along [12¯10] direction.

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“…Carbon atoms can bind through different covalent bonds to form a large family of carbon allotropes with fascinating properties. 5 Gr has special features of very high thermal and thermo-oxidative stability, specific strength, thermal conductivity, and self-lubricity, and thus can be an ideal choice for tribo-composites. 6,7 CNTs are mechanically strong and have a high aspect ratio, which are expected to improve the tribological properties of PTFE-based composites significantly.…”

Section: Introductionmentioning

confidence: 99%

Tribological behaviors of carbon series additions reinforced CF/PTFE composites at high speed

et al. 2016

J of Applied Polymer Sci

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The tribological, mechanical, and thermal properties of carbon series additions reinforced CF/PTFE composites at high speed were investigated. In this work, carbon fiber (CF) filled polytetrafluoroethylene (PTFE) composites, which have excellent tribological properties under normal sliding speed (1.4 m/s), were filled with some carbon materials [graphene (GE), carbon nanotubes (CNTs) and graphite (Gr)] respectively to investigate the tribological properties of CF/PTFE composites at high sliding speed (2.1 and 2.5 m/s). The results reveal that the carbon series additions can improve the friction and anti-wear performances of CF/PTFE, and GE is the most effective filler. The wear rate of 0.8 wt % GE/CF/PTFE was decreased by 50 2 55%, 55 2 60%, 40 2 45% at 1.4, 2.1, and 2.5 m/s compared with CF/PTFE. SEM study shows GE could be helpful to form smooth and continuous transfer film on the surface of counterparts. Meanwhile, GE can improve its tensile strength and elastic modulus obviously. Thin layer structure of GE could enhance the thermal conductivity, which can be helpful to dissipate heat of CF/PTFE composites wear surface. V C 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43236.

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First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons

Cited by 53 publications

References 63 publications

Covalent-bonded graphyne polymers with high hardness

Covalent-bonded graphyne polymers with high hardness

A sp2+sp3 hybridized carbon allotrope transformed from AB stacking graphyne and THD-graphene

Tribological behaviors of carbon series additions reinforced CF/PTFE composites at high speed

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