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Far-ranged transient motion of “hot” oxygen atoms upon dissociation
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27.This is in contrast to calculations for O on Pt(111), where the oxygen atom appears as a protrusion in the STM image only if the tip apex is contaminated with CO [
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29.We attribute this discrepancy to the approximative nature of the TB method and some charge transfer and polarization effects, the resulting LDOS of the orbital might be shifted somewhat in energy.
30.The horizontal and orbitals of the O atom have a very small overlap with the wave function of the tip, but they have a strong overlap with the s orbitals of the neighboring silver atoms. This leads to a strong broadening of the LDOS of the s orbitals of those atoms, around the Fermienergy, and also a relatively high density of states below the Fermienergy, as compared to the LDOS of the silver atoms further away from oxygen. Thus, also the s orbitals of the four silver atoms neighboring the oxygen contribute to the strong local current at negative bias voltages.
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