Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study

• Published in: Chemical physics letters Vol. 807; p. 140075
• Main Authors: Ribeiro, L.A., Pereira, M.L., Giozza, W.F., Tromer, R.M., Galvão, Douglas S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.11.2022
• Subjects: 2D C60 crystals; Fracture patterns; Mechanical properties; Reactive molecular dynamics; Thermal stability; Mechanical properties; 2D C60 crystals; Fracture patterns; Reactive molecular dynamics; Thermal stability
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2022.140075

New 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. [Display omitted] •qHPC60 and qTCPC60 have melting points about 3900K.•qHPC60 and qTCPC60 have anisotropic mechanical properties.•qHPC60 and qTCPC60 have elastic modulus of 175.9 and 100.7 GPa, respectively.