화학공학소재연구정보센터
Chemical Physics Letters, Vol.454, No.4-6, 327-331, 2008
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. (c) 2008 Elsevier B.V. All rights reserved.