Energy scaling law for nanostructured materials

TL;DR

This paper investigates the energy scaling law for nanostructured materials using first-principles calculations, revealing how binding energy per atom varies with size and identifying key factors influencing this behavior.

Contribution

It introduces a first-principles analysis of the energy scaling law for nanostructures, highlighting the roles of nonadditivity and inter-structural distance in binding energy.

Findings

Binding energy per atom can scale up or down with nanostructure size.

Higher-order multipole polarizability exhibits ultra-strong nonadditivity.

Finite large-size limits of binding energy are predicted.

Abstract

The equilibrium 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 law from first-principles calculations. We show that the equilibrium binding energy per atom between identical nanostructures can scale up or down with nanostructure size. From the energy scaling law, we predict finite large-size limits 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 uncode the detail, the nonadditivity of the static multipole polarizability is investigated. We find that the higher-order multipole polarizability displays ultra-strong intrinsic nonadditivity, no matter if the dipole polarizability is additive or not.