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A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also namedtetragraphene, was recently proposed featuring an unusual structure combiningsquared and hexagonal rings. Mechanical and electronic properties oftetragraphene have been predicted based on first-principles Density FunctionalTheory (DFT) calculations. However, a comprehensive study of its mechanicalbehavior under different temperatures is still lacking. In this work, usingfully atomistic reactive molecular dynamics (MD) simulations, we investigatethe mechanical properties of monolayer tetragraphene under tensile strain fromthe linear regime up to the complete structural failure (fracture). Differenttemperatures were considered and the results were compared to that of two otherknown planar carbon allotropes: graphene and penta-graphene. One interestingresult is that tetragraphene experiences a transition from crystalline to anamorphous structure by either temperature or tension application. At roomtemperature, the critical strains along the two orthogonal unit-cell directionsof tetragraphene are 38\% and 30\%, which is higher than that for graphene andpenta-graphene. Tetragraphene Young's modulus values along its directions arefrom three to six times smaller than that of graphene and about 57\% that ofpenta-graphene at room temperature. Ultimate tensile strength values along thetwo directions of tetragraphene were obtained and also shown to be smaller thanthat of graphene and penta-graphene.

Fully Atomistic Molecular Dynamics Simulations of Elastic Properties of Tetragraphene Monolayer