Van der Waals interlayer potential of graphitic structures: from Lennard-Jones to Kolmogorov-Crespy and Lebedeva models
arXiv:1803.05162 · doi:10.1088/1674-1056/ab38a5
Abstract
The experimental knowledge on interlayer potential of graphenites is summarized and compared with computational results based on phenomenological models. Besides Lennard-Jones approximation, the Mie potential is discussed, Kolmogorov-Crespy model and equation of Lebedeva et al. An agreement is found between a set of reported physical properties of graphite (compressibility along c-axis under broad pressure range, Raman frequencies for bulk shear and breathing modes under pressure, layer binding energies), when a proper choice of model parameters is made. It is argued that the Kolmogorov-Crespy potential is the preferable one for modelling. A simple method of fast numerical modelling, convenient for accurate estimation of all these discussed physical properties is proposed. It is useful in studies of other van der Waals homo/heterostructures.
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