Senior Project Advisor

Johnson, Brad L., 1961-

Document Type

Project

Publication Date

Spring 2006

Keywords

Density functional theory

Abstract

Density Functional Theory was used to construct a ground state configuration for Fe203, or maghemite. The bipyramidal structure that resulted from a numerical optimization scheme was computationally stable with a lower energy than individual (free) components of the molecule. These stable bipyramids form a basic building block to generate iron-oxide nanoparticles. The primary focus of the study is understanding appropriate input geometries and using proper basis sets to model the real system, and to approximate possible reaction kinetics with other compounds.

Department

Physics/Astronomy

Subjects - Topical (LCSH)

Maghemite; Nanoparticles; Density functionals

Genre/Form

student projects; term papers

Type

Text

Rights

Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this document for commercial purposes, or for financial gain, shall not be allowed without the author’s written permission.

Rights Statement

http://rightsstatements.org/vocab/InC/1.0/

Language

English

Format

application/pdf

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Included in

Physics Commons

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