An empirical description for the hinge-like mechanism in single-layer black phosphorus: The angle—angle cross interaction
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The single-layer black phosphorus is characterized by its puckered configuration that possesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson’s ratios and the negative out-of-plane Poisson’s ratio. We demonstrate that the hinge-like mechanism can be described by the angle—angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description for the mechanical properties of single-layer black phosphorus. We also propose a nonlinear angle—angle cross interaction, which follows the form of Stillinger—Weber potential and can be advantageous for molecular dynamics simulations of single-layer black phosphorus under large deformation.
KeywordsBlack phosphorus Stillinger—Weber potential Hinge-like mechanism Molecular dynamics simulation Mechanical properties
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