On the Mechanical Properties of Graphyne, Graphdiyne, and Other Poly(Phenylacetylene) Networks
physica status solidi (b)
© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Reason for embargo
Under embargo until 27 November 2018 in compliance with publisher policy
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.
The research work disclosed in this publication is funded by the ENDEAVOUR Scholarship Scheme (Malta). The scholarship may be part-financed by the European Union − European Social Fund (ESF) under Operational Programme II − Cohesion Policy 2014–2020, “Investing in human capital to create more opportunities and promote the well being of society.” JNG acknowledges the support of the University of Malta research grant.
This is the author accepted manuscript. The final version is available from Wiley via the DOI in this record
Vol. 254 (12), article 1700380