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

• 来源期刊: 中国物理B（英文版）
• 关键词: graphene van der Waals structures interlayer potential
• 年，卷（期）: 2019,（9）
• 页码范围: 323-331
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/ab38a5

摘要

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.