Twist-induced dynamics and interlayer interactions in van der Waals structures: A molecular structure model approach

Twisted van der Waals (vdW) materials have garnered significant attention due to their unique physical, chemical, and electronic properties, which are highly tunable by the relative rotation between adjacent layers. The interlayer interactions in these materials play a crucial role in determining their mechanical and dynamical behaviors. In this study, we develop a molecular structure mechanical model based on the Kolmogorov–Crespi interlayer potential function and apply it to investigate the dynamic behaviors of twisted bilayer graphene. Our calculations reveal a strong dependence of the natural frequency on the twist angle, with the frequency decreasing as the twist angle increases. Notably, we identify a plate region where a particular mode remains almost invariant with the twist angle. The results from our molecular structure model are in agreement with those obtained from molecular dynamics simulations. This model provides a robust computational framework for studying the dynamics of large-scale twisted structures, considering interlayer shear effects. Our findings highlight the importance of interlayer interactions in twisted vdW materials and offer valuable insights into their potential applications in advanced nanodevices.