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. 2016 Nov 3;6:35916. doi: 10.1038/srep35916

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Copyright © 2016, The Author(s)

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The results are shown with respect to the Fermi energy. As an illustration, we show the interaction of the NH₃ lone-pair level (at −0.5 eV) with the two d-band centers (ε_d↑ and ε_d↓) of the Fe (110) surface. It can be easily understood that the lone-pair-ε_d↓ interaction is attractive (the metal-adsorbate bonding and anti-bonding states are shown as black) since ε_d↓ is unoccupied, while the lone-pair-ε_d↑ interaction (the metal-adsorbate bonding and anti-bonding states are shown as blue in this case) has a repulsive contribution as well because ε_d↑ has an occupation of f_↑. The magnitude of the bonding-anti-bonding split is larger for minority spin.

Inline graphic — The results are shown with respect to the Fermi energy. As an illustration, we show the interaction of the NH₃ lone-pair level (at −0.5 eV) with the two d-band centers (ε_d↑ and ε_d↓) of the Fe (110) surface. It can be easily understood that the lone-pair-ε_d↓ interaction is attractive (the metal-adsorbate bonding and anti-bonding states are shown as black) since ε_d↓ is unoccupied, while the lone-pair-ε_d↑ interaction (the metal-adsorbate bonding and anti-bonding states are shown as blue in this case) has a repulsive contribution as well because ε_d↑ has an occupation of f_↑. The magnitude of the bonding-anti-bonding split is larger for minority spin.