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.

通过第一性原理计算研究了原始的以及金属覆盖的圆柱形二硅化钇（YSi₂）纳米线的稳定性和电子性质。YSi₂纳米线倾向于富钇的表面形态，并且对银、金、钯和铂等金属吸附质具有吸引力。发现从吸附质到纳米线存在强烈的电荷极化，这降低了功函数并改变了核 - 壳结构的化学活性。