A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene

Pei, Qing‐Xiang; Zhang, Yong‐Wei; Shenoy, Vivek B.

doi:10.1016/j.carbon.2009.11.014

Cited by 461 publications

(267 citation statements)

References 35 publications

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“…In addition, MD simulations [297] suggest that compared with Young’s modulus, the tensile strength and fracture strain of hydrogenated graphene have higher sensitivity to the functionalization. The dramatic deterioration in mechanical properties is attributed to not only the conversion of sp 2 to sp 3 bonding but also the easy-rotation of unsupported sp 3 bonds.…”

Section: Disorders In Graphene Structurementioning

confidence: 99%

Structure of graphene and its disorders: a review

Gao

Lee

et al. 2018

Science and Technology of Advanced Materials

533

187

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Monolayer graphene exhibits extraordinary properties owing to the unique, regular arrangement of atoms in it. However, graphene is usually modified for specific applications, which introduces disorder. This article presents details of graphene structure, including sp2 hybridization, critical parameters of the unit cell, formation of σ and π bonds, electronic band structure, edge orientations, and the number and stacking order of graphene layers. We also discuss topics related to the creation and configuration of disorders in graphene, such as corrugations, topological defects, vacancies, adatoms and sp3-defects. The effects of these disorders on the electrical, thermal, chemical and mechanical properties of graphene are analyzed subsequently. Finally, we review previous work on the modulation of structural defects in graphene for specific applications.

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Section: Disorders In Graphene Structurementioning

confidence: 99%

Structure of graphene and its disorders: a review

Gao

Lee

et al. 2018

Science and Technology of Advanced Materials

533

187

View full text Add to dashboard Cite

show abstract

“…Recently, Gorjizadeh et al [16] demonstrated that the conductance decreases in defective graphene sheets. Pei et al [17,18] studied the influence of functionalized groups on mechanical properties of graphene. Banhart et al [19] reviewed possible structural defects in graphene and their effects and potential applications.…”

Section: Introductionmentioning

confidence: 99%

Effect of defects on fracture strength of graphene sheets

Wang

Chen

et al. 2012

Computational Materials Science

220

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“…Therefore, hydrogenation on the graphyne sheet results in an out-of-plane deformation of local C-C bonds, similar to that in hydrogenated graphene. 21,25 These out-of-plane bonds are one layer only and could not form a 3D bond network such as the multilayer sp 3 bonds in diamond structure. Therefore, there is no restriction to the rotation of these out-of-plane C-C bonds towards the in-plane direction during tensile deformation.…”

Section: B Effect Of Hydrogenation Locationmentioning

confidence: 99%

“…tuned in a wide range by changing the hydrogenation coverage. It is well known that hydrogenation can significantly affect the mechanical properties of graphene 25 and carbon nanotubes. 26 However, little is known about the effect of hydrogenation on the mechanical properties of graphynes.…”

Section: Introductionmentioning

confidence: 99%

A molecular dynamics investigation on mechanical properties of hydrogenated graphynes

Zhang

Pei

Wang

et al. 2013

Journal of Applied Physics

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Graphyne, a new type of carbon allotropes, has attracted considerable attention in recent years. Using molecular dynamics simulations, we investigate the mechanical properties of four different graphynes (a-, b-, c-, and 6,6,12-graphynes) functionalized with hydrogen. The simulations results show that hydrogenation can greatly deteriorate the mechanical properties of the graphynes. For the different graphynes with 100% H-coverage, the reduction in fracture stress depends on the percentage of acetylenic linkages in the graphyne structures: The more the acetylenic linkages, the larger the reduction. For the same graphyne, the reduction in fracture stress depends on the hydrogenation location, distribution, and coverage. Hydrogenation on the acetylenic linkages causes a larger reduction in fracture stress than that on the hexagonal rings. A line hydrogenation perpendicular to the tensile direction leads to a larger reduction in fracture stress than that when the line hydrogenation is parallel to the tensile direction. For random hydrogenation, the fracture stress and Young's modulus decrease rapidly at low H-coverage (<10%), and then level off with increasing coverage. The reduction in the mechanical properties due to hydrogenation is found to be related to the formation of weakened out-of-plane C-C bonds, which leads to earlier breaking of those bonds and subsequent fracture of the graphynes. The present study not only offers an in-depth understanding in the mechanical properties of hydrogenated graphynes and their fracture mechanisms but it also presents an important database for the design and practical applications of hydrogenated graphynes. V C 2013 AIP Publishing LLC. [http://dx

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A molecular dynamics study of the mechanical properties of hydrogen functionalized graphene

Cited by 461 publications

References 35 publications

Structure of graphene and its disorders: a review

Structure of graphene and its disorders: a review

Effect of defects on fracture strength of graphene sheets

A molecular dynamics investigation on mechanical properties of hydrogenated graphynes

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