Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters
Source abstract
Abstract
First principles calculations are performed to investigate the structural and electronic properties of small IrGen (n = 1–20) clusters. Cage-like configurations where the iridium atom is encapsulated inside a germanium cage are predicted to be favored for n ≥ 12. Doping Ir atom enhances the stability of the corresponding germanium frame. Our results highlight the great stability of IrGe13 which presents a high-symmetry cage-like geometry and a peculiar electronic structure in which the valence electrons of Ir and Ge atoms are delocalized and exhibit a shell structure. Absorption spectra, vertical ionization potentials, and electron affinities are also calculated and discussed.
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Research context
OpenAlex topics: Advanced Chemical Physics Studies · 2D Materials and Applications · Graphene research and applications
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