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

doi:10.1088/1674-1056/ab38a5

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.

Keywords: graphene van der Waals structures interlayer potential

Received: 06 June 2019
Revised: 16 July 2019
Accepted manuscript online:

PACS:	61.46.-w	(Structure of nanoscale materials)
	73.20.At	(Surface states, band structure, electron density of states)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	61.48.De	(Structure of carbon nanotubes, boron nanotubes, and other related systems)

Corresponding Authors: Zbigniew Kozioł
E-mail: zbigniew.koziol@ncbj.gov.pl

Cite this article:

Zbigniew Koziol, Grzegorz Gawlik, Jacek Jagielski Van der Waals interlayer potential of graphitic structures: From Lennard-Jones to Kolmogorov-Crespy and Lebedeva models 2019 Chin. Phys. B 28 096101

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

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