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Abstract
The correlation between the features of the geometric and electronic structures and the anion photoelectron spectra (PES) of Al n Cs m - ( n = 5–11; m = 1–3) were investigated using DFT calculations. The geometric changes from the octahedral to the wheel-like (or semi-icosahedral) structure were found in the n = 8 and 9 Al n Cs − clusters, and the n = 7 and 8 Al n Cs 2 - and Al n Cs 3 - clusters. The calculated vertical detachment energy (VDE) was in good agreement with the corresponding anion PES. The Kohn–Sham orbital energy gap of the 3 p orbital region in the wheel-like structure was narrower than that in the octahedral structure.
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