Increasing the Viral Efficacy of Copper Through Copper Oxide Nanoprotrusion Growth

Increasing the Viral Efficacy of Copper Through Copper Oxide Nanoprotrusion Growth

PROJECT NUMBER: 74 | AUTHOR: Heather Slomski,  Metallurgical and Materials Engineering

MENTORS: Terry Lowe,  Metallurgical and Materials Engineering and David Diercks,  Metallurgical and Materials Engineering

ABSTRACT

The change in the distribution of the electron density in the solid-state when a material is strained is not well understood. Computational modeling of materials in the solid-state using Density Functional Theory presents the ability to analyze how the electron density changes as the material is strained. This study utilizes molecular orbital theory and group theory in tandem with density functional theory calculations to see how the contribution of charge from the central aluminum atom changes with strain and the number of atoms. The aluminum clusters, which had an octahedral symmetry (Oh), were distorted in the T2g direction. This transforms the clusters into a D2h symmetry, eliminating the triply degenerate p-orbitals, going from Tu to a Bu symmetry. Thus, each p-orbital is non-degenerate and thus has a non-degenerate percent contribution to the Bu orbitals from the central atom. The computations were conducted using the Amsterdam Density Functional software package for clusters consisting of 19 – 79 atoms, 2 coordination shells to 5 coordination shells, which were strained by +-5%. The calculations showed consistently decreasing percent contributions from the central atom on the Bu orbitals, especially at lower strain percentages. Future research will be conducted to analyze the results using Gradient Bundle Analysis to determine energetic changes caused by the strain to relate the change in charge density to mechanical properties, specifically the elastic modulus of aluminum.

PRESENTATION

AUTHOR BIOGRAPHY

Heather Slomski is a Junior at Colorado School of Mines in the Metallurgical and Materials Engineering department. She is proudly a member of Dr. Terry Lowe’s Transdisciplinary Nano Materials Research Team (TNMRT) and focuses on materials characterization by electron microscopy. The research she has done on improving copper’s efficacy to fight COVID-19 has inspired her to continue leading the Biocidal Alloys project and to develop new ways to improve the biocidal properties of copper and other materials. She is eager to continue learning new microscopy skills and has ambitions to work for NREL in Golden, Colorado after graduating.