Data for: Expansion of nanotube cap due to migration of sp atoms from lateral surface

In "Fig1-map.png" by blue numbers the sp-adatom positions are indicated that are not shown in Fig. 1 of the article; open circles are positions of sp adatoms with bond under sp adatom, closed circles are positions of sp adatoms without bond under sp adatom; red numbers indicate energy of the system with sp adatom in corresponding position (see also right panels). Resulting OUT files of DFT calculations containing xyz coordinates and energies of corresponding optimized structures are collected in the folders. Energies was considered taking into account zero point vibrations, i.e. E0 = E + ZPVE. Coordinates are given in angstrom units and energies are given in hartree units. Each folder also contains zip-archive with GJF files which can be viewed by GaussView and subfolder Screenshots with images of structures.

在"Fig1-map.png"中，蓝色数字标记了本文图1未展示的sp吸附原子（sp-adatom）位点；空心圆圈代表下方带有键合作用的sp吸附原子位点，实心圆圈则代表下方无键合作用的sp吸附原子位点；红色数字标注了对应位置存在sp吸附原子时体系的能量（详见右侧面板）。所得的密度泛函理论（DFT）计算输出文件（OUT文件）包含优化后结构的xyz坐标与对应能量，均收纳于各文件夹中。能量计算已考虑零点振动修正，即E₀ = E + ZPVE。坐标单位为埃（angstrom），能量单位为哈特里（hartree）。每个文件夹还包含可通过GaussView查看的GJF文件压缩包，以及存储结构图像的"Screenshots"子文件夹。