Supporting data - Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Abstract

This dataset is the supporting data for the manuscript <i>"Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)"</i>, I.E. Castelli, Stefan G. Soriga, Isabela C. Man, J. Chem. Phys. 49, 034704 (2018). In the manuscript, we have investigated the role of pre-adsorbed fragments on H diffusion on MgO(100).<br><br>The data set contains all the relaxed structures and Nudged Elastic Bands (NEB) calculations in xyz and traj (Atomic Simulation Environment - ASE) format. Each structure can be visualized with the command:<br>ase gui filename.traj (or .xyz)<br>The NEB calculations with:<br>ase gui -n -1 *initial.traj *im?.traj *final.traj<br>and then select NEB from Tools. An example of the plot of a NEB calculation is the figure included here.<br><br>The scripts used to run and analyze the calculations are included in the archive. <br><br>A README file with more information about the data set and links have been provided.<br><br>The ASE code can be found here: https://wiki.fysik.dtu.dk/ase/<br><br