FORCE FIELDS FOR METALLIC CLUSTERS AND NANOPARTICLES
Open Access
Author:
Legenski, Nicole Victoria
Area of Honors:
Physics
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
Robert C Forrey, Thesis Supervisor Dr. Richard Wallace Robinett, Thesis Honors Advisor
Keywords:
Density Functional Theory Force Field Gold Silver Copper
Abstract:
Atomic force fields for small clusters of gold, silver, and copper atoms are necessary for performing molecular dynamic simulations. This work presents a method for developing these force fields and an analysis of the force fields we obtained. Specifically, a potential energy function form, a parametrization method, and training algorithms are presented. This thesis also provides a theoretical background of the project including discussions on Density Functional Theory, the concept of a force field, potential energy functions, and computational methods used.
