Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study

Identificador:  PC:4436

Handle: https://hdl.handle.net/20.500.11797/PC4436

Autors:  Çetin, Yarkin Aybars; Escorihuela, Laura; Martorell Masip, Benjamí; Serratosa, Francesc

Resum:
This dataset houses Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study. The dataset shares the DFTB-level computational information and file content of the figures included in the related publication. The dataset has two main folders: “FIGURE 1 and 2_Insets” and “FIGURE 3.” In the “FIGURE 1 and 2_Insets” folder, computational data to reproduce Figure 1 and Figure 2 in the publication are provided. Each inset in these analogous figures is labeled with its row and column numbers. Each inset includes "doublesys.xyz", "geom.out.xyz", "NetChargedSystem.xyz" files. Molecular Dynamics (MD) trajectory provided in "geom.out.xyz". The geometry in the every trajectory step is repeated with one more unit cell in the z dimension and provided in "doublesys.xyz". Net charges of atoms are calculated and provided in "NetChargedSystem.xyz" file for "doublesys.xyz" file. Additionally, the “Figures” folder is available in the same location and includes the files to plot Figure 1 and Figure 2 with the “.agr” extension. These are named with the figure names in the publication. In the “FIGURE 3” folder, computational chemistry model geometries are provided in subfolders A, B, and C. The publication Figure 3 labels were kept the same in naming of these dataset folders.