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The Niobium surface is almost always covered by a native oxide layer whichgreatly influences the performance of superconducting devices. Here weinvestigate the highly stable Niobium oxide overlayer of Nb(110), which ischaracterised by its distinctive nanocrystal structure as observed by scanningtunnelling microscopy (STM). Our ab-initio density functional theory (DFT)calculations show that a subtle reconstruction in the surface Niobium atomsgives rise to rows of 4-fold coordinated oxygen separated by regions of 3-foldcoordinated oxygen. The 4-fold oxygen rows are determined to be the source ofthe nanocrystal pattern observed in STM, and the two chemical states of oxygenobserved in core-level X-ray photoelectron spectroscopy (XPS) are ascribed tothe 3-fold and 4-fold oxygens. Furthermore, we find excellent agreement betweenthe DFT calculated electronic structure with scanning tunnelling spectroscopyand valence XPS measurements.

Unravelling the atomic and electronic structure of nanocrystals on superconducting Nb(110): Impact of the oxygen monolayer