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Adsorption-induced constraint on delocalization of electron states in an Au chain on NiAl(110)

Mats Persson
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Abstract

We have carried out a density functional study of the localized constraint on the delocalized, unoccupied resonance states in a mono atomic Au chain on a NiAl(110) surface by adsorption of a CO molecule on one of the adatoms in the chain. This constraint was observed recently by scanning tunnelling microscopy and spectroscopy. The repulsive interaction of the occupied 5$σ$ molecular state with the unoccupied, resonance state in a Au adatom in the chain is found to break the degeneracy of the Au adatom-induced resonance states and to disrupt their delocalization in the chain.

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Mats Persson. 2005-02-10. Adsorption-induced constraint on delocalization of electron states in an Au chain on NiAl(110). https://doi.org/10.1103/physrevb.72.081404

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