Structural, energetic, and magnetic properties of cobalt clusters in size range N = 2 - 1500 atoms: data

The versatile functionality of clusters and nanoparticles is intrinsically linked to their morphology, where both the size of the particle and the ordering of the atoms are of major importance. To decouple the energetic and structural effects which could induce morphology alternations, information for different shapes over a size-range of interest has to be collected and examined. Data for cobalt clusters ranging from 2 to 1500 atoms for three crystalline (hcp, fcc, and bcc), and two non-crystalline (icosahedron and decahedron) motifs is stored in one .xlsx file. Cohesive energy is a representative energetic criterium when it comes to stabilities of cluster morphologies, and it is listed in electronvolts for small size region clusters in Sheet Small_clusters_energetics. This data Sheet also contains magnetic moments of all considered structural isomers in μB. Structures of all isomers for small clusters (2 < N < 30), including lattice vectors in angstroms and x, y, z coordinates in direct format, are given in Sheet Small_clusters_structures. Because of the substantial number of atoms for clusters of medium and large region (30 < N < 1500), only cohesive energies have been supplied, and can be found in Sheet Large_clusters_energetics. The strain behaviour caused by the presence of the major surfaces of the same or different phases can be examined through twin boundary and elastic strain energy. Structures of both original and twinned surfaces for fcc (111) and hcp (1011) surfaces whose twinning is present within studied cluster shapes are provided as lattice vectors and x, y, z coordinates in Sheet Twinned_surfaces_structures. All units are given alongside the name of the physical property. Data has been generated through density functional theory calculations as implemented in VASP code, and therefore all information contained in the data set is in the form as provided by the software's input and output files.

团簇与纳米颗粒的多样功能与其形貌息息相关，颗粒尺寸与原子排布均为影响其性能的核心要素。为剥离可能引发形貌改变的能量效应与结构效应，需收集并分析目标尺寸范围内不同形貌的相关信息。
本数据集涵盖原子数介于2至1500的钴团簇，包含3种晶体构型：密排六方（hcp）、面心立方（fcc）、体心立方（bcc），以及2种非晶构型：二十面体（icosahedron）、十面体（decahedron），所有数据存储于单个.xlsx文件中。
结合能是评估团簇形貌稳定性的典型能量判据，在"Small_clusters_energetics"工作表中，已列出小尺寸区间团簇的结合能（单位：电子伏特）。该工作表同时收录了所有待考察结构异构体的磁矩（单位：μB）。
小尺寸团簇（2 < N < 30）的所有异构体结构信息收录于"Small_clusters_structures"工作表中，包括以埃（angstrom）为单位的晶格矢量，以及以直接坐标形式给出的x、y、z坐标。
针对中尺寸与大尺寸团簇（30 < N < 1500），由于其原子数较多，仅提供结合能数据，相关信息收录于"Large_clusters_energetics"工作表中。
可通过孪晶界与弹性应变能，分析由相同或不同相的主表面引发的应变行为。针对研究涉及的团簇构型中存在孪晶的fcc(111)与hcp(1011)表面，其原始表面与孪晶表面的结构信息均以晶格矢量及x、y、z坐标的形式收录于"Twinned_surfaces_structures"工作表中。
所有物理量的单位均与其名称一并标注。本数据集的数据通过基于VASP代码实现的密度泛函理论（DFT）计算生成，因此数据集内所有信息均与该软件的输入输出文件格式保持一致。