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Mechanical properties of hydrogenated ψ-graphene

Journal of Molecular Modeling, ISSN: 0948-5023, Vol: 29, Issue: 6, Page: 185
2023
  • 6
    Citations
  • 0
    Usage
  • 1
    Captures
  • 1
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    6
  • Captures
    1
  • Mentions
    1
    • News Mentions
      1
      • 1

Most Recent News

Dalian University of Technology Reports Findings in Technology (Mechanical properties of hydrogenated ps-graphene)

2023 JUN 05 (NewsRx) -- By a News Reporter-Staff News Editor at Tech Daily News -- New research on Technology is the subject of a

Article Description

Context: Hydrogenation is an effective way to open a band gap of the metallic ψ-graphene, expanding its application in electronics. Evaluating the mechanical properties of hydrogenated ψ-graphene, especially the effect of hydrogen coverage, is also crucial to the application of ψ-graphene. Here, we demonstrate the mechanical properties of ψ-graphene depend closely on the hydrogen coverage and arrangement. Upon hydrogenation, Young’s modulus and intrinsic strength of ψ-graphene decrease due to breaking of sp carbon networks. Both the ψ-graphene and hydrogenated ψ-graphene exhibit mechanical anisotropy. During changing the hydrogen coverage, the variation of mechanical strength of the hydrogenated ψ-graphene relies on the tensile direction. In addition, the arrangement of hydrogen also contributes to the mechanical strength and fracture behavior of hydrogenated ψ-graphene. Our results not only present a comprehensive understanding of the mechanical properties of hydrogenated ψ-graphene, but also provide a reference to tailor the mechanical properties of other graphene allotropes, which are of potential interest in materials science. Methods: Vienna ab initio simulation package based on the plane-wave pseudopotential technique was employed for the calculations. The exchange-correlation interaction was described by the Perdew-Burke-Ernzerhof functional within the general gradient approximation and the ion-electron interaction was treated with the projected augmented wave pseudopotential.

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