The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen
In this paper, the structural and mechanical properties of graphene functionalized by atomic oxygen are investigated in the framework of the density functional theory. It was determined that the addition of oxygen leads to the deformation of the native graphene structure and reduction of its elastic...
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| Format: | Article |
| Language: | English |
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Sumy State University
2014-01-01
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| Series: | Журнал нано- та електронної фізики |
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| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04065.pdf |
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| _version_ | 1850162697162719232 |
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| author | I.K. Petrushenko |
| author_facet | I.K. Petrushenko |
| author_sort | I.K. Petrushenko |
| collection | DOAJ |
| description | In this paper, the structural and mechanical properties of graphene functionalized by atomic oxygen are investigated in the framework of the density functional theory. It was determined that the addition of oxygen leads to the deformation of the native graphene structure and reduction of its elastic properties. Here, a small functionalization leads to small structural changes, and, at the same time, to reduction of the Young's modulus of graphene. Larger functionalization causes structural deformation, with no significant changes of Young's modulus. It is shown that induced structural reorganization of the investigated models does not cause a rupture. |
| format | Article |
| id | doaj-art-f976a6ef2dae4293a5d738301fae355f |
| institution | OA Journals |
| issn | 2077-6772 |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-f976a6ef2dae4293a5d738301fae355f2025-08-20T02:22:29ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722014-01-015404065-104065-4The Structural and Mechanical Properties of Graphene functionalized by Atomic OxygenI.K. Petrushenko0Irkutsk State Technical University, Lermontov Str., 83, 664074 Irkutsk, RussiaIn this paper, the structural and mechanical properties of graphene functionalized by atomic oxygen are investigated in the framework of the density functional theory. It was determined that the addition of oxygen leads to the deformation of the native graphene structure and reduction of its elastic properties. Here, a small functionalization leads to small structural changes, and, at the same time, to reduction of the Young's modulus of graphene. Larger functionalization causes structural deformation, with no significant changes of Young's modulus. It is shown that induced structural reorganization of the investigated models does not cause a rupture.http://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04065.pdfDFTB3LYPGrapheneFunctionalizationYoung's modulu |
| spellingShingle | I.K. Petrushenko The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen Журнал нано- та електронної фізики DFT B3LYP Graphene Functionalization Young's modulu |
| title | The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen |
| title_full | The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen |
| title_fullStr | The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen |
| title_full_unstemmed | The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen |
| title_short | The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen |
| title_sort | structural and mechanical properties of graphene functionalized by atomic oxygen |
| topic | DFT B3LYP Graphene Functionalization Young's modulu |
| url | http://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04065.pdf |
| work_keys_str_mv | AT ikpetrushenko thestructuralandmechanicalpropertiesofgraphenefunctionalizedbyatomicoxygen AT ikpetrushenko structuralandmechanicalpropertiesofgraphenefunctionalizedbyatomicoxygen |