Silver Nanoparticle Structure Set

This is a set of 428 silver nanoparticle INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. Sizes range from 13 Ag atoms to 2947 Ag atoms, with all surfaces remaining clean and unpassivated. All files are in XYZ format, and the naming convention is Ag[number of atoms]-[shape identifier].xyz . A spreadsheet is provided in the supporting documents with shape identifiers geometric shape, aspect ratio, average Ag-Ag coordination number, number of Ag-Ag bonds, number of Ag-Ag-Ag angles, and spherically averaged hydrostatic diameter. Assignment of specific shapes can be ambiguous, particularity for small structures, and so the "best fit" shape has been provided.

本数据集包含428组银纳米粒子初始构型，用于计算模拟研究。这些结构尚未经过结构优化与弛豫处理。其原子覆盖范围为13至2947个银原子，所有粒子表面均保持洁净且未经过钝化修饰。所有文件均采用XYZ格式，命名规则为Ag[原子数]-[形状标识符].xyz。配套支撑材料中附带一份电子表格，内含各构型的形状标识符、几何形状、长径比、平均银-银配位数、银-银键数目、银-银-银键角数目，以及球平均流体动力学直径。特定形状的归类可能存在歧义，对于小型结构尤为明显，因此本次数据集提供的为"最优拟合"形状。

搜集汇总

背景与挑战

背景概述

该数据集是一个包含428个银纳米粒子初始配置的集合，用于计算研究，文件为XYZ格式，原子数从13到2947不等，表面保持清洁未钝化。数据集提供了详细的几何参数元数据，由CSIRO于2017年发布，公开可访问，适用于纳米技术、计算化学和密度泛函理论等领域的研究。