JCSET | Sigma Xi Poster Competition

Academic Level at Time of Presentation

Senior

Major

Chemistry/Biochemistry

Minor

Biology

2nd Student Academic Level at Time of Presentation

Junior

2nd Student Major

Chemistry(area)

2nd Student Minor

Mathematics

List all Project Mentors & Advisor(s)

Dr. Jonathan T. Lyon

Presentation Format

Poster Presentation - Murray State Access only

Abstract/Description

Structures and Properties of Palladium Doped Silicon Clusters

Madison Winkeler,1 Ciara Richardson,1 Ryan Carlin,1 and Jonathan T. Lyon1

1Department of Chemistry, Murray State University

Presenters email addresses: mwinkeler@murraystate.edu and crichardson11@murraystate.edu

Metal-doped semiconductor clusters are often employed as convenient models for nanomaterials and microelectronics. Here, we present our recent investigation on the structures and electronic properties of palladium doped silicon clusters. Candidate structural isomers of SinPdm Clusters (n=1-17, m=2-3) were located using global optimization techniques on the EXPANSE high performance computing cluster housed at the San Diego Supercomputing Center. These geometries were then further optimized using the B3LYP hybrid density functional method with 6-311+G(d) all electron basis set for silicon and the lanl2dz pseudopotential for palladium, and were compared with additional isomers generated by hand for each cluster size. The lowest energy structures were further investigated using the larger DSDPBEP86/6-311+G(2d)/SDD double hybrid method. All calculations were performed utilizing the Gaussian 16 program package. After determining the global minima for each cluster size, the NBO7 program was used to explore the internal bonding characteristics of each cluster. The discussion will include important results such as new lowest energy isomers located, the size transition from exohedral to endohedral doped Pd atoms and cluster growth patterns, the effect of dopant concentration, and cluster structure versus stability and charge distribution relationships. Preliminary results on transition metal-doped gold clusters will also be briefly presented for comparison, along with additional anticipated future directions of the project.

Spring Scholars Week 2022 Event

Sigma Xi Poster Competition

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Structures and Properties of Palladium Doped Silicon Clusters

Structures and Properties of Palladium Doped Silicon Clusters

Madison Winkeler,1 Ciara Richardson,1 Ryan Carlin,1 and Jonathan T. Lyon1

1Department of Chemistry, Murray State University

Presenters email addresses: mwinkeler@murraystate.edu and crichardson11@murraystate.edu

Metal-doped semiconductor clusters are often employed as convenient models for nanomaterials and microelectronics. Here, we present our recent investigation on the structures and electronic properties of palladium doped silicon clusters. Candidate structural isomers of SinPdm Clusters (n=1-17, m=2-3) were located using global optimization techniques on the EXPANSE high performance computing cluster housed at the San Diego Supercomputing Center. These geometries were then further optimized using the B3LYP hybrid density functional method with 6-311+G(d) all electron basis set for silicon and the lanl2dz pseudopotential for palladium, and were compared with additional isomers generated by hand for each cluster size. The lowest energy structures were further investigated using the larger DSDPBEP86/6-311+G(2d)/SDD double hybrid method. All calculations were performed utilizing the Gaussian 16 program package. After determining the global minima for each cluster size, the NBO7 program was used to explore the internal bonding characteristics of each cluster. The discussion will include important results such as new lowest energy isomers located, the size transition from exohedral to endohedral doped Pd atoms and cluster growth patterns, the effect of dopant concentration, and cluster structure versus stability and charge distribution relationships. Preliminary results on transition metal-doped gold clusters will also be briefly presented for comparison, along with additional anticipated future directions of the project.