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

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.