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Producción CientíficaEquilibrium geometries and the meltinglike transition of Na13Cs42 and Li13Na42 are studied by means oforbital-free density-functional-theory molecular dynamics simulations. A polyicosahedral structure is found tobe energetically favored for Na13Cs42, with a core shell formed by Na atoms and complete segregation of Csatoms to the cluster surface. Li13Na42 adopts an amorphouslike structure, albeit with significant local polyicosahedralorder, with the Na atoms preferentially occupying surface sites but with partial mixing of Li and Naspecies at the cluster core. Analysis of the thermal properties reveals that premelting effects are more importantfor heterogeneous than for homogeneous alkali clusters. The nature of these premelting effects is discussed indetail. For Na13Cs42, they involve isomerizations without significant atom diffusion; for Li13Na42, they alsoinclude partial melting of the surface formed by Na atoms. The mixing of Li and Na species is significantlyenhanced above the melting temperature, while surface segregation of Cs in Na13Cs42 is maintained in theliquid state. From the study of these two clusters, we attemp to extract some general trends about the structuraland thermal behaviors of heterogeneous alkali clusters

physical review b

Molecular dynamics simulations of the meltinglike transition in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Li</mml:mi><mml:mn>13</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">Na</mml:mi><mml:mn>42</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Na</mml:mi><mml:mn>13</mml:mn></mml:msub><…

Molecular dynamics simulations of the meltinglike transition inLi13Na42andNa13<…