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By employing molecular dynamics simulations, the evolution of deformation of a monolayer graphene sheet under a central transverse loading are investigated. Dependence of mechanical responses on the symmetry (shape) of the loading domain, on the size of the graphene sheet, and on temperature, is determined. It is found that the symmetry of the loading(More)
Understanding the effect of defects on mechanical responses and failure behaviors of a graphene membrane is important for its applications. As examples, in this paper, a family of graphene with various 5-8-5 defects are designed and their mechanical responses are investigated by employing molecular dynamics simulations. The dependence of fracture strength(More)
The neutral and anionic Co(n)CN (n = 1-5) clusters were investigated using density functional calculations. The most stable structures of neutral and anionic Co(n)CN (n = 1-5) clusters have been identified. In these structures, the CN radical retains its integrity as a structural unit. For anionic Co(n)CN(-) (n = 1-5) and neutral Co(n)CN (n = 1-2) clusters,(More)
By employing molecular dynamics simulations, a family of graphyne heterojunctions (GYHJs) made by two different graphynes (GYs) have been designed and prepared. The dependence of tunable properties of GYHJs, such as thermal conductivity, mechanical properties, interfacial thermal resistance and rectification, on the composition and type of GYHJs is(More)
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