Abstract
This study explores the structural evolution and electronic properties of T Ta2Gen- and Ta2Gen (n = 16–22) clusters using the ABCluster global search algorithm and DFT calculations. The critical size for the formation of a Ta2-endohedral germanium cage-like structure is n = 18. The analysis shows a preference for high coordination sites for the two Ta atoms, maintaining proximity to the Gen frameworks. As a result, the global minima of Ta2Gen-/0 clusters exhibit prism-based geometries with a central Ta–Ta bonding axis interacting with surrounding Ge atoms.
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