Recent Progress on Modeling H Passivated CdS Nanocrystals using ab initio techniques
ORAL
Abstract
Spherical CdS nanocrystals with shells of H atoms are studied via an \textit{ab initio} tight-binding analysis. Starting from the bulk zinc blende structure of CdS, these nanocrystals undergo relaxation as the geometries optimize to configurations that minimize internal forces. H atoms are then attached, to passivate the surface, and then whole structure is relaxed. We will present our latest results.
*This research is funded in part by the National Institute of Standards and Technology grant number 70NANB7H6008. This work was supported in part by a grant from the West Virginia Graduate Student Fellowships in Science, Technology, Engineering and Math.
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