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Technical Report CMS-TR-20050201


Title First Principles Calculations of Melting Temperatures for Free Na Clusters
Author/s S. Chacko, D. G. Kanhere
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India


S. A. Blundell
Département de Recherche Fondamentale sur la Matière Condensée, CEA-Grenoble/DSM 17 rue des Martyrs, F-38054 Grenoble Cedex 9, France
Abstract 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.
Keywords
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Citing This Document S. Chacko, D. G. Kanhere, and S. A. Blundell , First Principles Calculations of Melting Temperatures for Free Na Clusters . Technical Report CMS-TR-20050201 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2005); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review B 71, 155407 (2005)
Contact kanhere AT unipune.ac.in
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