2017/11/02 by Jianmin Tao, Yang Jiao, Yuxiang Mo +5 · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #2D Materials and Applications #Atom (system on chip) #Atomic physics #Binding energy #Boron and Carbon Nanomaterials Research #Dipole #Energy (signal processing) #Geometry #Graphene research and applications #Mathematics #Molecule #Multipole expansion #Nanostructure #Physics #Polarizability #Quantum mechanics #Scaling #cond-mat.mes-hall #van der Waals force
paper · pdf · doi:10.1103/physrevb.97.155143
published as Phys. Rev. B 97, 155143 (2018) · 13 pages, 4 figures, 7 tables
arxiv created 2017/11/02 · openalex created_date 2017/11/10 · openalex publication_date 2018/04/19 · arxiv updated 2018/04/25 · openalex updated_date 2026/08/06
The equilibrium van der Waals binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-energy scaling behavior from first-principles calculations. We show that the equilibrium binding energy per atom between identical nanostructures can scale up or down with nanostructure size, but can be parametrized for large N with an analytical formula (in meV/atom), Eb/N=a+b/N+c/N2+d/N3, where N is the number of atoms in a nanostructure and a, b, c, and d are fitting parameters, depending on the properties of a nanostructure. The formula is consistent with a finite large-size limit of binding energy per atom. We find that there are two competing factors in the determination of the binding energy: Nonadditivities of van der Waals coefficients and center-to-center distance between nanostructures. To decode the detail, the nonadditivity of the static multipole polarizability is investigated from an accurate spherical-shell model. We find that the higher-order multipole polarizability displays ultrastrong intrinsic nonadditivity, no matter if the dipole polarizability is additive or not.