Date on Honors Thesis

Spring 5-3-2021

Major

Chemistry

Minor

Fine Art Photography

Examining Committee Member

Jonathan T. Lyon, PhD, Advisor

Examining Committee Member

Warren Edminster, PhD, Committee Member

Examining Committee Member

Daniel Johnson, PhD, Committee Member

Examining Committee Member

Bikram Subedi, PhD, Committee Member

Abstract/Description

The geometry and relative stability of small Pd2Sin (n = 1 - 9) clusters are determined using the B3LYP hybrid density functional theory method. Candidate structures are identified by the utilization of unbiased global optimization procedures. From the lowest energy geometries, binding energy, fragmentation energy, second-order energy difference, and frontier orbital gap energy are calculated to determine cluster stability. Pd2Sin (n = 8 and 9) adapts new lowest energy geometric configurations that have previously not been considered. Pd2Si5 is determined to have a high relative stability of the clusters within this size range.

Download

Share

COinS