Mechanical properties of metal decorated graphyne, graphyne-BN-yne, and BN-yne sheets
In this paper, the mechanical properties of two-dimensional structures of metal decoration systems of simple graphyne (CC), analogous system of BN sheet (BN-yne), also the graphyne-BN sheet (CC-BN-yne) was investigated. The properties such as Young and Bulk moduli were studied using Energy-Strain co...
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Main Authors | , , , |
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Format | Journal Article |
Language | English |
Published |
26.05.2016
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Subjects | |
Online Access | Get full text |
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Summary: | In this paper, the mechanical properties of two-dimensional structures of
metal decoration systems of simple graphyne (CC), analogous system of BN sheet
(BN-yne), also the graphyne-BN sheet (CC-BN-yne) was investigated. The
properties such as Young and Bulk moduli were studied using Energy-Strain
correlation. We introduced calculations based on density functional theory
(DFT); the generalized gradient approximation (GGA) framework was used in this
regard. The results demonstrated very competitive values for Young and Bulk
moduli of the Pt decorated CC and BN-yne. However, the CC-BN-yne structure
defined around 80% of Young and 77% of Bulk values of that of pure structures.
Also Na decorated ones were examined and the results showed the same trend for
all three structures. The CC-BN-yne defined the lowest values for either Young
or Bulk moduli. |
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DOI: | 10.48550/arxiv.1605.08393 |