I used ab initio molecular dynamics calculations to model cadmium sulfide nanoparticles. The nanoparticles were originaly spherical, bulk-like zinc-blende structures. Constant temperature molecular dynamics calculations reveals that CdS nanoparticles that are about 2 nm in diameter and have unpassivated surfaces are in an amorphous structure with short range order. The nearest neighbor distance on the surface of the nanoparticles being near the wurtzite nearest neighbor distance. I wrote the program xyzSTATS and used its results in justifying the amorphous nanoparticles claim. I also estimated the band gap of the CdS nanoparticles with unpassivated dangling bonds.
College and Department
Physical and Mathematical Sciences; Physics and Astronomy
BYU ScholarsArchive Citation
Junkermeier, Chad Everett, "Simulation and Analysis of Cadmium Sulfide Nanoparticles" (2008). All Theses and Dissertations. 1948.
Molecular Dynamics, nanoparticle, Band Gap, Electronic Structure, amorphous, Fireball