Phys. Rev. B 71, 155407 (2005) [6 pages]First principles calculations of melting temperatures for free Na clustersReceived 1 November 2004; revised 1 February 2005; published 13 April 2005 Density-functional simulations have been performed on Na55, Na92, and Na142 clusters in order to understand the experimentally observed melting properties [ M. Schmidt et al. Nature (London) 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.71.155407
DOI:
10.1103/PhysRevB.71.155407
PACS:
61.46.+w, 36.40.Cg, 36.40.Ei
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