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• W2036700128 abstract "Equilibrium geometries and the meltinglike transition of ${mathrm{Na}}_{13}{mathrm{Cs}}_{42}$ and ${mathrm{Li}}_{13}{mathrm{Na}}_{42}$ are studied by means of orbital-free density-functional-theory molecular dynamics simulations. A polyicosahedral structure is found to be energetically favored for ${mathrm{Na}}_{13}{mathrm{Cs}}_{42}$, with a core shell formed by Na atoms and complete segregation of Cs atoms to the cluster surface. ${mathrm{Li}}_{13}{mathrm{Na}}_{42}$ 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 ${mathrm{Na}}_{13}{mathrm{Cs}}_{42}$, they involve isomerizations without significant atom diffusion; for ${mathrm{Li}}_{13}{mathrm{Na}}_{42}$, 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 ${mathrm{Na}}_{13}{mathrm{Cs}}_{42}$ is maintained in the liquid state. From the study of these two clusters, we attempt to extract some general trends about the structural and thermal behaviors of heterogeneous alkali clusters." @default.
• W2036700128 created "2016-06-24" @default.
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• W2036700128 date "2005-02-22" @default.
• W2036700128 modified "2023-10-18" @default.
• W2036700128 title "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><…" @default.
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• W2036700128 doi "https://doi.org/10.1103/physrevb.71.075415" @default.
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