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Mechanical properties of graphyne and its analogous decorated with Na and Pt

جمعه, 12 بهمن 1397 ساعت 19:27
خواندن 121 دفعه

In this paper, the mechanical properties of Na and Pt decorated arrays of 2D graphyne sheet is investigated. The proposed structures are consisted of Na and Pt decorated graphyne sheet (CC), analogous system of Boron nitride sheet (BN-yne), and graphyne-like BN sheet (CC-BN-yne). The properties such as In-plane stiffness and Bulk module are studied using Energy-Strain correlation. The calculations were carried out based on Density functional theory (DFT) using the generalized gradient approximation (GGA) framework. The results offered very competitive values of stiffness and Bulk module for Pt decorated CC and BN-yne. However, the Pt decorated CC-BN-yne structure demonstrated around 80% of stiffness and 77% of Bulk module, compared to those of pure structure. Na decorated system showed the same trend for all three mentioned structures.

 

Ref: https://www.sciencedirect.com/science/article/pii/S0749603616309028

 

 

 

 

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