Effect of atomic adsorption of catalytic metals on mechanical properties of graphene
The effect of the adsorption of catalytic metal atoms on tensile strength and structural deformation of graphene is examined using the density functional theory. In the case when a line of Ni atoms is adsorbed at hollow sites aligned along zigzag direction of the honeycomb structure, the tensile str...
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| Veröffentlicht in: | Journal of physics. Conference series 2013-01, Vol.454 (1), p.12059-7 |
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| container_title | Journal of physics. Conference series |
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| creator | Iwata, Ryosuke Aoki, Masato |
| description | The effect of the adsorption of catalytic metal atoms on tensile strength and structural deformation of graphene is examined using the density functional theory. In the case when a line of Ni atoms is adsorbed at hollow sites aligned along zigzag direction of the honeycomb structure, the tensile strength against the uniaxial strain in armchair direction is calculated to be 82.64 GPa, which is 21% smaller than that of the pristine graphene. The reduction of the tensile strength monotonically depends on the line density of Ni. It is predicted that if the stress reaches the tensile strength, the system will undergo a stress-induced structural transformation that involves the breaking of C-C bond adjacent to Ni atoms, the formation of Ni-C bonds and a resultant jump in the strain. |
| doi_str_mv | 10.1088/1742-6596/454/1/012059 |
| format | Article |
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| source | Institute of Physics IOPscience extra; IOP Publishing Free Content(OpenAccess); Free E-Journal (出版社公開部分のみ）; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | Adsorption Atomic structure Catalysis Catalysts Chemical bonds Density Density functional theory Graphene Honeycomb structures Mechanical properties Nickel Physics Strain Tensile strength |
| title | Effect of atomic adsorption of catalytic metals on mechanical properties of graphene |
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