%0 DATA
%A Ivano Eligio, Castelli
%A Stefan Gabriel, Soriga
%A Isabela Costinela, Man
%D 2018
%T Supporting data - Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)
%U https://data.dtu.dk/articles/Supporting_data_-_Effects_of_the_cooperative_interaction_on_the_diffusion_of_hydrogen_on_MgO_100_/6796928
%R 10.11583/DTU.6796928.v1
%2 https://data.dtu.dk/ndownloader/files/12360761
%2 https://data.dtu.dk/ndownloader/files/12360764
%2 https://data.dtu.dk/ndownloader/files/12360767
%K DFT Calculations
%K Catalysis on Semiconductors
%K Cooperative Interactions
%K Hydrogen Diffusion
%K Nudged Elastic Bands
%X 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/