Analysis of the vibrational characteristics of diamane nanosheet based on the Kirchhoff plate model and atomistic simulations

Single layer diamond—diamane, has been reported with excellent mechanical properties. In this work, molecular dynamics (MD) simulation and Kirchhoff plate model are utilized to investigate the vibrational characteristics of diamane sheets. The mechanical parameters of diamane sheets, including bending stiffness, Young’s modulus, Poisson’s ratio and coefficient of thermal expansion, are calibrated by using MD simulations. The natural frequencies and corresponding modal shapes of the diamane sheets predicted by the Kirchhoff plate model agree well with that obtained from the MD simulations. It is found that the edges exert marginal effect on the modal shapes when free boundary conditions are applied. Additionally, the Kirchhoff plate model considering the thermal expansion provides reasonable prediction for the natural frequencies of the diamane sheets with all boundary clamped under varying temperatures. This study offers valuable insights into the vibrational properties of diamane sheets, from both a simulation and theoretical standpoint. The findings would be beneficial for the design of nanoscale mechanical resonators utilizing these novel carbon materials. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s11671-023-03887-5.