Abstract

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.

Degree

PhD

College and Department

Physical and Mathematical Sciences; Physics and Astronomy

Rights

http://lib.byu.edu/about/copyright/

Date Submitted

2008-12-02

Document Type

Dissertation

Handle

http://hdl.lib.byu.edu/1877/etd2704

Keywords

Molecular Dynamics, nanoparticle, Band Gap, Electronic Structure, amorphous, Fireball

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