Mechanical properties of two-dimensional graphyne sheet under hydrogen adsorption

Mirnezhad, M.; Ansari, R.; Rouhi, H.; Seifi, Majid; Faghihnasiri, Mahdi

doi:10.1016/j.ssc.2012.07.024

Cited by 58 publications

(21 citation statements)

References 22 publications

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“…Subsequently, experimental reports on the synthesis of graphyne and graphyne-4 in the experiment, which fully demonstrated the excellent editability and diverse geometry of graphyne [5,[8][9][10]. At the same time, the research about the application of charge mobility of graphyne [11,12], mechanical properties [13,14], nanobelt characteristics [15][16][17], and electrodes in lithium batteries [18,19], hydrogen storage and lithium storage [20][21][22][23][24][25][26], and gas separation [27] are also about emerge. Graphyne has the natural advantage of being able to perform a large number of preparations at low temperatures and achieve the control of the planar pore size, making up for some of the natural defects of conventional carbon materials.…”

Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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Based on the first-principles of density functional theory, this paper systematically studied the effect of tensile and compression deformation on the electrical properties of graphyne. The study show that the graphyne has an direct and adjustable band gap under deformation. Under uniaxial deformation, the band gap tend to be in the decline with the increase of the deformation, but under biaxial deformation, the band gap is positively correlated with the deformation, which increases with the rising of the tension deformation, and decreases with the increase of the compression deformation. The band gap value calculated by the HSE06 method is larger than what is obtained by the GGA method, but the shape characteristics of the band structure obtained by the two are basically the same, as well as the same trend between band gap and strain. With the tensile and compressive deformations increase, the charge transfer between C atoms in the graphyne is intensified. Compressive deformation makes the graphyne system more stable, while tensile deformation reduces the stability of graphyne. Compared with uniaxial, biaxial deformation has a more severe effect on the stability and band gap of the graphyne system, but less on charge transfer.

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Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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“…For the real applications of these new films, hence a comprehensive understanding of their properties plays a critical role. In this regard, theoretical studies can be considered as promising approaches to assess the properties of these materials that are difficult, expensive and time consuming to be experimentally evaluated [20][21][22][23][24][25][26][27][28] . One of the key factors for the application of a material is its mechanical properties that correspond to the stability of the material under the applied mechanical strains.…”

Section: Introductionmentioning

confidence: 99%

Mechanical responses of borophene sheets: a first-principles study

Mortazavi

Rahaman

Dianat

et al. 2016

Phys. Chem. Chem. Phys.

162

101

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Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different singlelayer borophene sheets. In particular, we analyzed the effect of loading direction and point vacancy on the mechanical response of borophene. Moreover, we compared the thermal stabilities of the considered borophene systems. Based on the results of our modelling, borophene films depending on the atomic configurations and the loading direction can yield remarkable elastic modulus in the range of 163-382 GPa.nm and high ultimate tensile strength from 13.5 GPa.nm to around 22.8 GPa.nm at the corresponding strain from 0.1 to 0.21. Our study reveals the remarkable mechanical characteristics of borophene films.

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“…Regarding the influence of hydrogenation on the intrinsic properties of GDY, the researchers found that the increase in the degree of hydrogenation has a negative impact on the mechanical properties of GDY from the perspective of mechanical properties [47] . Some researchers also simulated the combination of hydrogen atom and GDY with orbital acetylene bond.…”

Section: Hydrogenationmentioning

confidence: 99%

Graphdiyne: from Preparation to Biomedical Applications

Guo

Chen

2021

Chem. Res. Chin. Univ.

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Graphdiyne(GDY) is a kind of two-dimensional carbon nanomaterial with specific configurations of sp and sp 2 carbon atoms. The key progress in the preparation and application of GDY is bringing carbon materials to a brand-new level. Here, the various properties and structures of GDY are introduced, including the existing strategies for the preparation and modification of GDY. In particular, GDY has gradually emerged in the field of life sciences with its unique properties and performance, therefore, the development of biomedical applications of GDY is further summarized. Finally, the challenges of GDY toward future biomedical applications are discussed.

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Mechanical properties of two-dimensional graphyne sheet under hydrogen adsorption

Cited by 58 publications

References 22 publications

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Mechanical responses of borophene sheets: a first-principles study

Graphdiyne: from Preparation to Biomedical Applications

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