Nanodiamond Data Set

Results of density functional tight binding (DFTB) simulations for a series of fully relaxed diamond nanoparticles, enclosed by different combinations of (100), (110) and (111) surfaces. The surfaces are either clean (reconstructed), or hydrogen terminated. The structures range in size from 216 to 6107 carbon atoms, and results are provided for the total energy, bonding statistics, and electronic properties. Each directory also contains sub-directories with results for the corresponding anion and cation. The entire set is summarized in the spreadsheets provided.\nLineage: Simulated by Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of nanodiamond ensembles.

密度泛函紧束缚（density functional tight binding, DFTB）模拟结果，针对一系列经完全弛豫的金刚石纳米颗粒。该系列颗粒由(100)、(110)与(111)晶面的不同组合包覆，晶面状态分为清洁（重构）与氢原子终止两类。所涉结构的碳原子数介于216至6107之间，数据集提供总能量、成键统计及电子性质相关的计算结果。每个主目录下均设有子目录，存储对应阴离子与阳离子的模拟结果。完整数据集的汇总信息可参见所提供的电子表格。
数据集溯源：该数据集由Amanda Barnard开展模拟，研究目标为探究多分散性对纳米金刚石颗粒集合体性质的影响。

搜集汇总

背景与挑战

背景概述

该数据集是2016年发布的纳米金刚石模拟数据，包含密度泛函紧束缚（DFTB）方法对一系列金刚石纳米颗粒的模拟结果。数据集覆盖了不同表面组合和终止方式的纳米颗粒，大小从216到6107个碳原子，提供总能量、键合统计和电子性质等关键参数，旨在研究多分散性对纳米金刚石集合体性质的影响。