College
Buchtel College of Arts and Sciences
Date of Last Revision
2023-05-06 08:17:48
Major
Chemistry
Honors Course
CHEM:497
Number of Credits
2
Degree Name
Bachelor of Science
Date of Expected Graduation
Spring 2023
Abstract
Recent joint experimental and theoretical studies showed that the largest Ge cage-like cluster features 14 Ge atoms that encapsulate a single transition metal atom in the [Nb@Ge14]3- cluster. The next larger experimentally confirmed Ge cluster exhibiting a cage-like geometry was found to be viable only when stabilized by two transition metal atoms in the [Co2@Ge16]4- cluster. So, as of now, it is not clear whether a cage-like cluster made out of 15 Ge atom stabilized by a single transition metal is viable. Hence, the aim of this project is to find the largest Ge cage stabilized by a single interstitial metal atom. Using the global minimum search algorithm it is planned to find the most stable structure of the formula [M@Ge15]x on the potential energy surface (global minimum) and inform experimentalists which metal to choose to synthesize the cage-like framework of 15 Ge atoms. The initial search is planned on the largest transition metal atoms. Using computational methods, the structures of the [M@Ge15]x clusters will be explored and a table of the lowest relative energy conformations will be compiled within 30 kcal/mol. The most stable isomers within 30 kcal/mol were re-calculated at a higher level of theory. Adaptive Natural Density Partitioning (AdNDP) analysis was employed to determine the guest-host bonding interactions.
Research Sponsor
Ivan Popov
First Reader
Aliaksei Boika
Second Reader
Chris Ziegler
Honors Faculty Advisor
William Donovan
Proprietary and/or Confidential Information
No
Recommended Citation
Kiefer, Alexis, "Global Minimum Search for the Largest Ge Cage Stabilized by a Single Interstitial Metal Atom" (2023). Williams Honors College, Honors Research Projects. 1684.
https://ideaexchange.uakron.edu/honors_research_projects/1684
Final Approved Cover Sheet