Bulletin of the American Physical Society
APS March Meeting 2010
Volume 55, Number 2
Monday–Friday, March 15–19, 2010; Portland, Oregon
Session H16: Nanowires: Synthesis, Structural Properties and Growth Kinetics
8:00 AM–11:00 AM,
Tuesday, March 16, 2010
Sponsoring Unit: DCMP
Chair: Douglas Strachan, University of Kentucky
Abstract ID: BAPS.2010.MAR.H16.11
Abstract: H16.00011 : A study of Au adsorption on yttrium disilicide nanowires on Si (001) substrate from first principles*
10:00 AM–10:12 AM
Preview Abstract Abstract
(University of California, Irvine)
Core-shell nanoclusters with Au coating layer on uniformly dispersed rear-earth disilicide nanowires are very promising for various applications such as nanocatalysis. Using the first principles approach, we studied the structure and electronic properties of a single Au atatom on yttrium disilicide nanowires on the Si(100) substrate. A series of possible adsorption sites were explored and we found that the ``hollow'' site on the YSi2 nanowire is the most preferential one, where the Au adatom binds to two Si atoms and an Y atom underneath. The most stable site for Au on Si(001) is the ``cave'' site, but the binding energy is 0.11 eV higher than that on the wire. This indicates that the Au atoms tend to aggregate toward nanowires, which leads to growth of core-shell metallic structures. Electrons deplete from Au adatom and accumulated in regions between Au and Si. The chemical activity of Au/YSi2 will be discussed in light of charge density, density of states and adsorption energy of CO molecules.
*This work was supported by the NSF (grant No: CBET-0731349). Calculations were performed on supercomputers of NERSC.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.H16.11
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