Mechanical properties of graphene under molecular hydrogen physisorption: An ab initio study |
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| Authors: | M. Mirnezhad R. Ansari M. Seifi H. Rouhi M. Faghihnasiri |
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| Affiliation: | 1. Department of Mechanical Engineering, University of Guilan, Rasht, Iran;2. Department of Physics, University of Guilan, Rasht 41335-1914, Iran;1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, China;2. Electron Microscopy Center, Jilin University, Changchun 130012, China;3. International Center of Future Science, Jilin University, Changchun 130012, China;1. Department of Physics, Anhui Normal University, Wuhu, 241000, China;2. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, China;1. Department of Physics, MOE Key Laboratory of Advanced Transducers and Intelligent Control System, Taiyuan University of Technology, Taiyuan 030024, China;2. Department of Applied Physics, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi''an Jiaotong University, Xi''an 710049, China;3. School of Mathematics and Physics, Changzhou University, Changzhou 213164, China;4. Department of Applied Physics, Xi''an University of Technology, Xi''an 710054, China;1. School of Chemistry Physics and Mechanical Engineering, Queensland University of Technology (QUT), Brisbane, Australia;2. Nuclear and Energy Research Institute (IPEN), São Paulo, Brazil |
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| Abstract: | This paper investigates the mechanical properties of graphene subjected to adsorption of molecular hydrogen through an ab initio approach. First, using density functional theory (DFT) with both generalized gradient and local density approximation functionals, the most stable configuration for physisorption of molecular hydrogen on the graphene is determined. All possible adsorption sites are considered, and it is revealed that the most stable state happens above the center of a hexagon with the equilibrium distance of 2.7 Å when the axis of the hydrogen molecule is parallel to the graphene surface. Thereafter, DFT calculations are performed to obtain the in-plane stiffness and Poisson’s ratio of graphene under the above-mentioned adsorption position. It is found that the effect of hydrogen physisorption on the mechanical properties of graphene is not very significant. |
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