Buchtel College of Arts and Sciences

Date of Last Revision

2023-05-06 08:17:48



Honors Course


Number of Credits


Degree Name

Bachelor of Science

Date of Expected Graduation

Spring 2023


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


Final Signature Page.pdf (258 kB)
Final Approved Cover Sheet



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