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Type: Artigo
Title: On the mechanical properties of protomene: a theoretical investigation
Author: Oliveira, E. F.
Autreto, P. A. S.
Woellner, C. F.
Galvao, D. S.
Abstract: We report a detailed study through fully atomistic molecular dynamics simulations and DFT calculations on the mechanical properties of protomene. Protomene is a new carbon allotrope composed of a mixture of sp(2) and sp(3) hybridized states. Our results indicate that protomene presents an anisotropic behavior about tensile deformations. At room temperature, protomene presents an ultimate strength of similar to 100 GPa and Young's modulus of similar to 600 GPa, lower than the same for other carbon allotropes. Despite that, protomente presents the highest ultimate strain along the z-direction (similar to 24.7%). Our results also show that stretching the protomene along the z-direction or heating it can induce a semiconductor-metallic phase transition, due to a high amount of sp(3) bonds that are converted to sp(2) ones.
Subject: Dinâmica molecular - Métodos de simulação
Funcionais de densidade
Molecular dynamics - Simulation methods
Density functionals
Country: Holanda
Editor: Elsevier
Rights: fechado
Identifier DOI: 10.1016/j.commatsci.2019.01.050
Date Issue: 2019
Appears in Collections:IFGW - Artigos e Outros Documentos

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