The magic number nine‐atom alkali halide cluster ion. Is the nine‐atom planar structure the most stable?

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Abstract
The question of whether the cubic structures proposed for the alkali halide cluster ions are the most stable has been re‐examined. Geometry/energy optimization calculations were performed on other candidate structures for the [M(MX)4]+ species. The square‐planar structure was found to be more than 3 eV lower in energy than a proposed quasi‐octahedral structure. The relative energies of the square‐planar and other structures for a series of nine‐atom alkali halide cluster ions are found to correlate with published experimental data.