Mechanical and thermal properties of carbon-based low-dimensional materials

AL Eaton and M Fielder and AK Nair, MRS BULLETIN (2022).

DOI: 10.1557/s43577-022-00325-2

Carbon-based low-dimensional materials possess many properties that make their implementation in nanodevices a subject of great interest. With these impressive transport and mechanical properties, one such use includes its use as a component of a Cu-based electrode. To investigate the applicability of a carbon chain (carbyne) in comparison to other carbon allotropes, including cyclo18carbon-carbyne hybrids and encapsulation inside a nanotube, we use multiscale computational methods to determine the mechanical and thermal properties of each structure. Under isolation carbyne requires the largest force to fracture and presents the highest thermal conductivity, whereas the hybrid structures have a lower thermal conductivity and break under a lower tensile force at the same strain as carbyne with unraveling mechanisms dependent on the number of cyclo18carbon included. For use in Cu electrodes, we find that carbyne also gives higher thermal conductivity when compared to other structures. Impact statement Carbon-based low-dimensional materials exist as chains and rings at the nanoscale that have great potential for application in nanodevices. However, some of these nanoscale structures are reactive on substrates and lose their properties. We investigate the mechanical and thermal properties of the low-dimensional structures of a chain of carbon atoms known as carbyne, carbyne and cyclo18carbon hybrids, and encapsulation of these inside carbon nanotubes to test their stability on Cu(111) substrate acting as an electrode. The carbyne and cyclo18carbon hybrids are found to display high mechanical properties during tensile studies, and cyclo18carbon is determined to be able to withstand higher strains. The deformation mechanisms of cyclo18carbon hybrids at different strains are also uncovered. An isolated carbyne chain was found to have the highest thermal and mechanical properties of the structures investigated, which is further established on a Cu substrate compared to other low-dimensional structures studied here.

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