Dissertation/Thesis Abstract

Simulation and analysis of cadmium sulfide nanoparticles
by Junkermeier, Chad, Ph.D., Brigham Young University, 2008, 122; 3345037
Abstract (Summary)

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.

Indexing (document details)
School: Brigham Young University
School Location: United States -- Utah
Source: DAI-B 70/01, Dissertation Abstracts International
Subjects: Condensed matter physics
Keywords: Amorphous nanoparticles, Band gap, Cadmium sulfide, Electronic structure
Publication Number: 3345037
ISBN: 978-0-549-99817-4
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