Produção Nacional
Revisado por pares
Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study
2022; Elsevier BV; Volume: 807; Linguagem: Inglês
10.1016/j.cplett.2022.140075
ISSN1873-4448
AutoresLuiz Antônio Ribeiro, Marcelo Lopes Pereira, William Ferreira Giozza, Raphael M. Tromer, Douglas S. Galvão,
Tópico(s)Graphene research and applications
ResumoNew monolayer 2D carbon structures, namely qHPC60 and qTPC60, were recently synthesized by covalently bonding C60 polymers. Here, we carried out Reactive (ReaxFF) molecular dynamics simulations to study the thermodynamic stability and fracture patterns of qHPC60 and qTPC60. Our results showed that these structures present similar thermal stability, with sublimation points of 3898K and 3965K, respectively. qHPC60 and qTPC60 undergo an abrupt structural transition becoming totally fractured after a critical strain threshold. The crack propagation is linear (non-linear) for qHPC60 (qTPC60). The estimated elastic modulus for qHPC60 and qTPC60 are 175.9 GPa and 100.7 GPa, respectively.
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