Van der Waals interlayer potential of graphitic structures: From Lennard–Jones to Kolmogorov–Crespy and Lebedeva models

Abstract

The experimental knowledge on interlayer potential of graphitic materials is summarized and compared with the computational results based on phenomenological models. Besides Lennard–Jones approximation, the Mie potential is discussed, as well as the Kolmogorov–Crespy model and equation of Lebedeva et al. An agreement is found between a set of reported physical properties of graphite (layer binding energies, compressibility along c-axis in a broad pressure range, Raman frequencies for bulk shear and breathing modes under pressure), when a proper choice of model parameters is taken. It is argued that anisotropic potentials, Kolmogorov–Crespy and Lebedeva, are preferable for modeling, as they provide a better, self-consistent description. A method of fast numerical modeling, convenient for the accurate estimation of the discussed physical properties, is proposed. It may be useful in studies of other van der Waals homo/heterostructures as well.