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

dataset
posted on 01.08.2018 by Ivano Eligio Castelli, Stefan Gabriel Soriga, Isabela Costinela Man
This dataset is the supporting data for the manuscript "Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)", 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).

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:
ase gui filename.traj (or .xyz)
The NEB calculations with:
ase gui -n -1 *initial.traj *im?.traj *final.traj
and then select NEB from Tools. An example of the plot of a NEB calculation is the figure included here.

The scripts used to run and analyze the calculations are included in the archive.

A README file with more information about the data set and links have been provided.

The ASE code can be found here: https://wiki.fysik.dtu.dk/ase/

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