Structure of YSi(2) nanowires from scanning tunneling spectroscopy and first principles

Exceptionally long and uniform YSi(2) nanowires are formed via self-assembly on Si(001). The in-plane width of the thinnest wires is known to be quantized in odd multiples of the silicon lattice constant. Here, we identify a class of nanowires that violates the "odd multiple" rule. The structure of the thinnest wire in this category is determined by comparing scanning tunneling spectroscopy measurements with the calculated surface density of states of candidate models by means of the Pendry R-factor analysis. The relative stability of the odd and even wire systems is analyzed via first-principles calculations.