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The adsorption energies for iodine atom on the fcc, hcp, bridge, and atop sites of the Pt(111) surface were determined using ab initio DFT method in two different unit cells. A periodic slab model is used and the obtained energies are in agreement with the corresponding experimental values extrapolated at 0K. The charge transfer is determined by the use of the Hirshfeld partitioning scheme, and the...
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