Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

Dataset of outputs produced by DFT and KMC simulation described in the associated paper.

KMC data:

• Adsorption distribution (Ad_mov_01.pdb to Ad_mov_10.pdb)
• Surface nanotopography (surface_1.pdb)
• Statistic files for dissolution and adsorption (Ad_num.txt, Ad_Sites_Stat.txt, sites_stat_1.txt, diss_num.txt)
• Input files (testmusc9_KMC_Mica_1_6.inp, EuAdsorption_2_0.inp)
• Excel files for adsorption evaluation (Adsorption_Results_File), input energy calculation (EnergyParameterCalc) and site sorting (Site-INDL-Sorting)

DFT data:

• Excel file adsorption energy barriers (Adsorption_Energy_Barrier)
• Site adsorption energies (.cvs files)
• Site adsorption trajectories (.xyz files)

Excel file for the estimation of the desorption factor