Anisotropic Interlayer Force Field for Two-Dimensional Hydrogenated Carbon Materials and Their Heterostructures

Abstract

An anisotropic interlayer potential (ILP) designed to describe the van der Waals (vdW) interactions in two-dimensional (2D)-hydrogenated carbon materials is presented. This force field is successfully parameterized against density functional theory (DFT) calculations of binding energy (BE) curves and sliding potential surfaces for selected bilayer configurations with various stacking modes, including graphane, H-diamane, graphene/H-diamane, and benzene/H-diamane heterojunctions. The excellent agreement between the ILP predictions and additional DFT reference data, such as BE curves of additional bilayer configurations, the phonon spectra, and bulk modulus of bulk configurations, demonstrates the transferability and reliability of the developed ILP for the description of the vdW interaction of 2D hydrogenated carbon materials and their heterostructures. This provides a promising and valuable tool for investigating the structural, mechanical, and tribological properties of large-scale homogeneous and heterogeneous interfaces based on a vast family of 2D-hydrogenated carbon materials.