Global Minimum Search for the Largest Ge Cage Stabilized by a Single Interstitial Metal Atom
Buchtel College of Arts and Sciences
Date of Last Revision
Number of Credits
Bachelor of Science
Date of Expected Graduation
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.
Honors Faculty Advisor
Proprietary and/or Confidential Information
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.