title: Interlayer interactions in graphites.
abstract: Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials. More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.
authors.affiliation: Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China.
authors.forename: Xiaobin
authors.initials: X
authors.lastname: Chen
authors.forename: Fuyang
authors.initials: F
authors.lastname: Tian
authors.forename: Clas
authors.initials: C
authors.lastname: Persson
authors.forename: Wenhui
authors.initials: W
authors.lastname: Duan
authors.forename: Nan-xian
authors.initials: NX
authors.lastname: Chen