Conditions for cluster-assembled solids

Recent Advances in Density Functional Methods, Part III, Ed. V. Barone, A. Bencini, P. C. Fantucci, World Scientific, Singapore p. 234 - 246 (2002)

Conditions for cluster-assembled solids

L.M. Molina, J.A. Alonso, M.J. López, A.Rubio, M.J. Stott

Density Functional Theory is used to investigate the conditions required for the successful assembling of metallic clusters to yield stable or metastable clustered solids. Some solid alloys of Pb and alkali metals contains clusters and to understand this feature we have studied in detail the chemical binding and electronic structure of those alloys. Assembling of Zintl (A4Pb4, with A = alkali atom) and octet (A4Pb) clusters into solid alloys has been simulated. A high stability of the clusters and a weak cluster-cluster interaction are the two main requirements for assembling cluster-solids. The second condition is achieved into the Zintl solids by the coating effect of the alkali cations, that prevent the interaction between the charged Pb4 clusters.

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