We investigate the size evolution of bonding in magnesium clusters Mgₙ, with n{≤}20. Computations are performed in the density-functional scheme with two prescriptions for the exchange-correlation energy: the local-density approximation (LDA), and an improved scheme including gradient corrections (GC). The LDA results show that Mg₁₀ clusters already have acquired several of the characteristic features of metallic aggregates. GC significantly decrease the cohesive energies, and predict a slower convergence with n to the bulk, without changing, however, the qualitative picture given by LDA.
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Delaly et al. (1992) studied this question.
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