Physical Chemistry Commons^™

Exploring The Geometric And Electronic Properties Of Palladium Doped Silicon Clusters, Madison Winkeler, Ciara N. Richardson

Scholars Week

Transition metal-doped silicon clusters have unique properties and have been studied as building blocks for nanomaterials and microelectronics. Here, the structure and properties of candidate palladium doped silicon clusters (SinPd2: n=1-17) were determined using global optimization techniques on a high performance computing cluster at the San Diego Supercomputing Center. Then geometric structures were further optimized utilizing the B3LYP method with 6-311+G(d) basis sets for silicon and lanl2dz pseudopotential for palladium, followed by the larger DSDPBEP86 method with 6-311+G(2d) basis sets for silicon and SDD pseudopotential for palladium, as implemented in the Gaussian 16 program package. The energetics for each cluster …