The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses the hinge-like behavior, which leads to the highly anisotropic in-plane Poisson＇s ratios and the negative out-of-plane...The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses 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.展开更多
基金supported by the Recruitment Program of Global Youth Experts of Chinathe National Natural Science Foundation of China (NNSFC) under grant no. 11504225the startup funding from Shanghai University
文摘The single-layer black phosphorus is characterized by its puckered configuration that pos- sesses 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.
