Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model

TL;DR

This paper introduces a novel analytical approach to accurately compute atomic surfaces and volumes in metal clusters using a molecular surface model that accounts for atom sizes and distinguishes between interior and boundary atoms.

Contribution

The method uniquely combines metallic radii with a variational Voronoi cell approach to calculate individual atomic volumes and surfaces within clusters.

Findings

Accurately computes atomic volumes and surfaces considering atom sizes.

Differentiates between interior and boundary atoms for precise volume calculation.

Supports multiscale modeling from microscale to macroscale.

Abstract

The atomic volume and surface are important geometric quantities for calculating various macroscopic physical quantities from atomic models. This paper proposes a new analytical method to calculate the atomic volumes and surfaces of a metal cluster. This method adopts metallic radii to describe atom sizes and constructs the overall volume/surface by the molecular surface (MS) model. It divides cluster atoms into two types: interior atoms and boundary atoms. For an interior atom, the method defines a variational Voronoi cell as its volume. For a boundary atom, the method defines the intersection of the overall cluster volume and its variational Voronoi cell as its volume. The atomic surfaces are calculated along with the volume calculations. This new method considers the effect of atom sizes and can calculate not only the overall volume of a cluster but also the individual volume for each atom. This method provides computational support for multiscale coupled calculations from the microscale to macroscale.