Carbon

Relaxed structures of GO with epoxy groups (GO.cif), graphitic nitrogen (GO-graphiticN.cif), and three pyridinic nitrogen surrounding a carbon vacancy (GO-pyridinicN.cif) from Figure 1 in the manuscript. Relaxed structure of the α-Fe2O3 (0 0 0 1) (Fe2O3-0001.cif) from Figure 2 in the manuscript. Relaxed structure of the Fe2O3-GO composite (Fe2O3-GO.cif), with graphitic N-doping (Fe2O3-GO-graphiticN.cif) and with pyridinic N-doping (Fe2O3-GO-pyridinicN.cif) from Figure 3 in the manuscript. Relaxed structures of chemisorbed H2O on the composites with different hydroxide sites (ortho, meta, para) as noted in Table 3 in the manuscript for the different composites. The additional configurations shown in Figure 6 in the manuscript are denoted 2.

This is the dataset used for DNN training in the research paper: Čanađija, M.: Deep learning framework for carbon nanotubes: mechanical properties and modeling strategies, Carbon (2021). https://doi.org/10.1016/j.carbon.2021.08.091 It contains basic data about configurations and corresponding mechanical properties for all single-walled carbon nanotubes with diameter up to 4 nm. The dataset was obtained by MD simulations in LAMMPS using modified AIREBO potential. For all other details, please consult the above paper. The column names are self-explanatory. In the case you find this dataset useful, please cite the above paper. Full bibliographic data can be found at the listed DOI link.

Structures-cif format

The XPS and XRD data of the samples with different surface treatments.

Data report the x (second colum), y (third column), z (fourth column) cartesian coordinates of the atomic centers whose atomic species are specified in the first column (C = carbon). First line of the file reports the number of atoms in the unit cell, second line the cell size defining the periodic boundary conditions. Data are all in Angstrom.

Data report the stress-strain relationships for the materials proposed. Strain is reported in the first column (which must be multiplied by 2 to obtain the true strain). In the right column one may find the stress in Kbar. The cell in the direction orthogonal to the plane measures 20 Angstrom.

Ab-initio molecular dynamics simulation of tilene at 500 K

This data mainly contains the data of the graph in the paper.

Photoemission spectroscopy data used in Figs.2-7.

Experiment Data