On the observed irregular melting temperatures of free sodium clusters

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Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238 (1998)]. The calculated melting temperatures are in excellent agreement with the experimental ones. The calculations reveal a rather subtle interplay between geometric and electronic shell effects, and bring out the fact that the quantum mechanical description of the metallic bonding is crucial for understanding quantitatively the variation in melting temperatures observed experimentally.
13 pages including 5 figures

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Atomic and Molecular Clusters, Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/86346

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0408098
 http://arxiv.org/abs/physics/0408098

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arXiv