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，可用于计算模拟研究。这些结构均未经过优化或弛豫处理。纳米粒子的原子数跨度为13至2947个银原子，所有表面均保持洁净且未被钝化。所有数据文件均采用XYZ格式，命名规则为“Ag[原子数]-[形状标识符].xyz”。随附的支撑文档中包含一份电子表格，记录了各形状标识符对应的几何形状、长径比、平均银-银配位数、银-银键总数、银-银-银键角数量以及球平均流体动力学直径。需注意的是，尤其对于小型纳米结构，其具体形状的判定可能存在歧义，因此本数据集采用了“最优匹配”的形状标注方案。

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，专为计算研究设计，结构未优化，原子数范围从13到2947，所有表面保持清洁且未钝化。数据集提供XYZ格式文件，并附带电子表格，详细记录形状标识符、几何参数如纵横比和平均配位数，适用于理论化学和纳米技术领域的模拟分析。