First principles studies of adsorption of Pd, Ag, Pt, and Au on yttrium disilicide nanowires

Stability and electronic properties of pristine and metal covered cylindrical yttrium disilicide, YSi2, nanowires were investigated through first principles calculations. The YSi2 nanowire prefers Y-rich surface morphology and is attractive toward metal adsorbates such as silver, gold, palladium, and platinum. Strong charge polarization is found from adsorbate to wires, which reduces the work function and alters the chemical activity of the core-shell structures.