Mechanical properties of hydrogenated ψ-graphene
Journal of Molecular Modeling, ISSN: 0948-5023, Vol: 29, Issue: 6, Page: 185
2023
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Dalian University of Technology Reports Findings in Technology (Mechanical properties of hydrogenated ps-graphene)
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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.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85159966832&origin=inward; http://dx.doi.org/10.1007/s00894-023-05591-8; http://www.ncbi.nlm.nih.gov/pubmed/37221384; https://link.springer.com/10.1007/s00894-023-05591-8; https://dx.doi.org/10.1007/s00894-023-05591-8; https://link.springer.com/article/10.1007/s00894-023-05591-8
Springer Science and Business Media LLC
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