Abstract
Geometry, electronic structure, and electron affinity of d 1 transition metal chloride clusters (MCl n , M = Sc, Y, La; n = 1–5) have been calculated using density functional theory. Chlorine atoms are chemically bound in all cases except for MCl 5. The electron affinities of MCl n ( n = 1–3) are small and increase only marginally as a function of n until the valence of the metal atom is consumed. Beyond this, they rise sharply and reach a value of 5.96, 6.03 and 5.90 eV for ScCl 4, YCl 4 and LaCl 4, respectively and remain high for n = 5. MCl n , ( n = 4,5) clusters, therefore, behave as superhalogens. Results are compared with available experimental data.
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