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Amorphous and ‘crystalline’ penta-silicene

Abstract : Atomic structure, thermodynamic and mechanical behaviours of the penta-silicene (p-silicene) obtained by cooling from the melt are studied by the molecular dynamics (MD) simulations. We find that p-silicene can 'naturally' form from the liquid state using the appropriate interatomic potential, density and buckling. The charge-optimised many body (COMB) potential is employed. Depending on the cooling rate used in simulations, 'crystalline' or amorphous p-silicene can be obtained. 'Crystallisation' and glass transition temperatures (T X = 1620 K and T g = 1230 K, respectively) have reasonable values compared to those of the hexa-silicene (h-silicene). We find that the Poisson's ratio of the obtained 'crystalline' p-silicene is positive unlike the negative one found for the p-graphene. The reasons for the formation of p-silicene instead of tetra-silicene (t-silicene) are analysed and discussed, i.e. 2D liquid silicene with COMB potential has a significant fraction of pentagons which grow with decreasing temperature, unlike 2D liquid silicene with the Stillinger-Weber potential.
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Submitted on : Wednesday, September 8, 2021 - 11:23:06 AM
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Vo Van Hoang, Nguyen Hoang Giang, To Quy Dong. Amorphous and ‘crystalline’ penta-silicene. Philosophical Magazine, Taylor & Francis, 2020, 100, pp.1962 - 1981. ⟨10.1080/14786435.2020.1750724⟩. ⟨hal-03337704⟩



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