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On the Mechanical Properties and Thermal Stability of a Recently Synthesized Monolayer Amorphous Carbon

2020; American Chemical Society; Volume: 124; Issue: 27 Linguagem: Inglês

10.1021/acs.jpcc.0c02999

1932-7455

Levi C. Felix, Raphael M. Tromer, Pedro Alves da Silva Autreto, Luiz Antônio Ribeiro, Douglas S. Galvão,

Carbon Nanotubes in Composites

Recently (C.-T. Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of five, six, seven and eight atom rings randomly distributed. MAC proved to be surprisingly stable and highly fracture resistant. Its electronic properties are similar to boron nitride. In this work, we have investigated the mechanical properties and thermal stability of MAC models using fully-atomistic reactive molecular dynamics simulations. For comparison purposes, the results are contrasted against pristine graphene (PG) models of similar dimensions. Our results show that MAC and PG exhibit distinct mechanical behavior and fracture dynamics patterns. While PG after a critical strain threshold goes directly from elastic to brittle regimes, MAC shows different elastic stages between these two regimes. Remarkably, MAC is thermally stable up to 3600 K, which is close to the PG melting point. These exceptional physical properties make MAC-based materials promising candidates for new technologies, such as flexible electronics.