NCSI: Structures and Properties of Strongly Bound Iridium Doped Silicon Clusters

Status	Completed
Mentor Name	Jonathan Lyon
Mentor's XSEDE Affiliation	Research Allocation
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Structures and Properties of Strongly Bound Iridium Doped Silicon Clusters
Summary	For this position, we plan to extend our study on strongly bound doped metalloid atomic clusters as models for the active sites in heterogenous catalysis. Specifically, we intend to explore iridium doped silicon cluster with different cluster sizes and dopant concentrations. The results from this study will be compared to previous studies on related systems.
Job Description	The student will perform theoretical chemistry calculations using the Gaussian 16 program on the COMET and EXPANSE computer clusters at the San Diego Supercomputing Center. The student performing these jobs was previously trained and began initial calculations during the Spring 2020 semester (partly remotely due to COVID). The global optimization procedures utilized use FORTRAN compilers.
Computational Resources	The proposed project will make use of the COMET and EXPANSE computer clusters at SDSC. These computer clusters have the required Gaussian 16 program and FORTRAN compilers installed.
Contribution to Community
Position Type	Apprentice
Training Plan	This student was trained during the spring 2020 semester. During the fall 2020, this student will extend the scope of this project, but should need minimal additional training. This student has worked remotely during this past semester due to COVID, and it is expected will work efficiently remotely as Dr. Lyon transitions into his new position at Murray State University and this student nears graduation at Kennesaw State University. It is anticipated that the student will present her research to faculty and students at the end of this semester during a University supported conference.
Student Prerequisites/Conditions/Qualifications
Duration	Semester
Start Date	09/01/2020
End Date	12/14/2020