A Molecular Dynamics Method for Determination of Bending Stiffness of Monolayer Molybdenum Disulfide

Abstract

The invention provides a molecular dynamics method for measuring the bending stiffness of a single-layer molybdenum disulfide, belonging to the technical field of computing two-dimensional nanometer materials. First, establish a flat plate structure model of a single-layer molybdenum disulfide molecule of the required size, and then use the method of coordinate mapping to map the flat plate structure of this size into a tubular structure model with different curvatures, and then impose circular constraints on it to ensure its Under the inherent curvature of the configuration constraint after mapping, the strain energy density of the model under different curvatures is calculated by molecular dynamics simulation, and the strain energy density and curvature square curve are drawn, and the curvature is less than 0.1nm ‑1 The bending stiffness is obtained by fitting the small deformation region of . By calculating several groups of models with different characteristic sizes and bending at different boundaries, the results show that the bending stiffness of a single layer of molybdenum disulfide bends along different boundaries. in a consistent size effect.

Description

technical field [0001] The invention belongs to the technical field of computing two-dimensional nanometer materials, and relates to a numerical method for measuring the bending stiffness of a single-layer molybdenum disulfide by means of molecular dynamics simulation. Background technique [0002] The so-called one generation of materials, one generation of equipment. The development of materials science is the foundation and driving force of the development of modern science, which is of great significance. As revolutionary supermaterials, carbon nanotubes and graphene are widely used in biomedicine, aerospace and other fields due to their excellent mechanical properties. However, due to the lack of corresponding bandgap structures, this limits their application in integrated circuits and other devices. Monolayer molybdenum disulfide (MoS 2 ) has great potential in the application of integrated circuits and optoelectronic devices due to its special bandgap structure and...

AI Technical Summary

Problems solved by technology

Due to the limitation of experimental equipment and complicated operation, there are still great challenges in conducting experiments at the nanoscale

The calculation method based on quantum mechanics is also limited by the scale, the number of molecules that can be calculated is limited, and it is difficult to calculate for systems such as macromolecules

Images