Predicting Low Energy and Stable Spherical Allotropes of Transition Metals by Metaheuristic Methods

Nathaniel Wesnak* and Aldo H. Romero
Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26505

Presentation No.: 116

Assigned Category (Presentation Format): Physical Sciences (Poster Presentations)

Student’s Major: Physics

Nanostructures have seen a great deal of interest in the study of materials due to their unique chemical properties and the increase in our computational ability to find them. In particular, the excellent optical, catalytic, and electromagnetic properties of metals have led to them being used widely as the building blocks for nanostructures. Force-field equations are empirical methods used to describe structures of atoms and can be exploited computationally to find their ground states. These force-fields tend to favor solid structures though, and it has been shown through various studies that hollow structures can be used as improved replacements to their solid counterparts in certain applications. Here, we propose a method of finding these stable hollow structures by using a genetic algorithm, which uses heuristics based on evolution such as mutation to find the global minimum of a function. By modifying the potential equation with new forces, we allow the typically solid ground states to take on a hollow geometry. Preliminary results show that certain equations can produce hollow structures when used with specific parameters.

Funding:

Program/mechanism supporting research/creative efforts: WVU's SURE program (Rita Rio & Michelle Richards-Babb)