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A systematic investigation of hydrogen on Ru(001) surface has been carried out by means of periodic DFT calculations. The calculated vibrational frequencies of 1109 and 785cm −1 for H adsorbed in (3×3)R30° and 1173 and 905cm −1 for H adsorbed in (1×1) pattern were attributed to perpendicular and doubly degenerated parallel vibrations of H atoms, respectively. At intermediate coverage...
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