The Structural and Mechanical Properties of Graphene functionalized by Atomic Oxygen

Authors I.K. Petrushenko

Irkutsk State Technical University, Lermontov Str., 83, 664074 Irkutsk, Russia

Е-mail [email protected]
Issue Volume 5, Year 2013, Number 4
Dates Received 24 May 2013; revised manuscript received 23 January 2014; published online 31 January 2014
Citation I.K. Petrushenko, J. Nano- Electron. Phys. 5 No 4, 04065 (2013)
PACS Number(s) 31.15.E –, 61.48.Gh, 62.20.F –, 71.15.Mb, 81.16.Pr.
Keywords DFT (28) , B3LYP, Graphene (23) , Functionalization, Young's modulus.
Annotation 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.

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