Research Data Supporting "Prediction of Double Dihydrogen Bonds at Two Semiconductor Surfaces"

The dataset contains 56 molecular dynamic trajectories for the interaction of hydrogen peroxide with the monohydrogenated germanium surface, calculated using the CASTEP computer code. Output is provided in the form of *.md and *.castep files produced by the code, permitting visualisation of trajectories and replication of the calculations. In addition, the archive provides results for 28 geometry optimisations based on end-points from the molecular dynamics calculations, both on the monohydrogenated germanium surface and on a similar silicon surface. Here, *.geom files are provided, alolwoing examination of the relaxed geometries. Files relating to equivalanet calculations including dipole and dispersion corrections are also supplied. Finally, fixed-temperature molecular dynamic trajectories for those same four geometries (and for gas-phase hydrogen peroxide) are also provided (*.md format) along with computer code necessary to extract local-mode vibrational data. For more details see the ReadMe file.