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The single-layer black phosphorus is characteristic for its puckeredconfiguration that possesses the hinge-like mechanism, which leads to thehighly anisotropic in-plane Poisson's ratios and the negative out-of-planePoisson's ratio. We reveal that the hinge-like mechanism can be attributed tothe angle-angle cross interaction, which, combined with the bond stretching andangle bending interactions, is able to provide a good description of themechanical properties in the single-layer black phosphorus. We also propose anonlinear angle-angle cross interaction, which follows the form of theStillinger-Weber potential and is advantageous for molecular dynamicssimulations of single-layer black phosphorous under large deformations.

Origin of Hinge-Like Mechanism in Single-Layer Black Phosphorus: the Angle-Angle Cross Interaction