First principles calculations of melting temperatures for free Na clusters

Abstract

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 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.