On the Mechanical Properties of Graphyne, Graphdiyne, and Other Poly(Phenylacetylene) Networks
Degabriele, EP; Grima-Cornish, JN; Attard, D; et al.Caruana-Gauci, R; Gatt, R; Evans, KE; Grima, JN
Date: 27 November 2017
Journal
physica status solidi (b)
Publisher
Wiley
Publisher DOI
Abstract
We simulate, analyse and compare the mechanical properties of a number of molecular sheet-like systems based on fully substituted, penta-substituted, tetra-substituted and tri-substituted poly(phenylacetylene) using static force-field based methods. The networks are modeled in a 3D environment with and without inter-layer interactions ...
We simulate, analyse and compare the mechanical properties of a number of molecular sheet-like systems based on fully substituted, penta-substituted, tetra-substituted and tri-substituted poly(phenylacetylene) using static force-field based methods. The networks are modeled in a 3D environment with and without inter-layer interactions in analogy to graphite and graphene respectively. It is shown that by varying the type of substitution and the length of the acetylene chain, one may control the mechanical properties of such systems. In particular, it is shown that poly(phenylacetylene) systems can be specifically designed to exhibit negative Poisson's ratio, and that the stiffness can be controlled in an independent manner from the Poisson's ratios. This is significant as it highlights the fact that such systems can be tailored to exhibit a particular set of mechanical properties.
Engineering
Faculty of Environment, Science and Economy
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