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Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin
Structure Determination Of Pd2sin (N = 1 - 9) Clusters, Ryan Carlin
Honors College Theses
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.