On the observed irregular melting temperatures of free sodium clusters

Details On the observed irregular melting temperatures of free sodium clusters On the observed irregular melting temperatures of free sodium clusters

2004-08-21

arxiv.org/abs/physics/0408098v2

Physics

Atomic and Molecular Clusters

13 pages including 5 figures

Scientific paper

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.

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