论文标题
基于分子表面模型的原子表面和体积的定量
Quantification of the atomic surfaces and volumes of a metal cluster based on the molecular surface model
论文作者
论文摘要
原子体积和表面是重要的几何量，用于计算来自原子模型的各种宏观物理量。本文提出了一种新的分析方法，以计算金属簇的原子体积和表面。该方法采用金属半径来描述原子大小，并通过分子表面（MS）模型构建整体体积/表面。它将簇原子分为两种类型：内部原子和边界原子。对于内部原子，该方法将变异性Voronoi细胞定义为其体积。对于边界原子，该方法定义了整个簇体积及其变异伏罗尼亚细胞的交点为其体积。与体积计算一起计算原子表面。这种新方法考虑了原子大小的效果，不仅可以计算簇的总体积，还可以计算每个原子的个体体积。该方法为从微观到宏观的多尺度耦合计算提供了计算支持。
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.
