Nonmetal–metal transition in Ban clusters

Abstract

Understanding the development of metallic behavior with increasing cluster size has been one of the important questions in cluster science. Based on Kubo's criterion and optimized structures with ab initio calculations, the nonmetal to metal transition in Ba clusters is studied. It has been found that the critical size for this transition is around 32, in agreement with the mass spectra experiment. q

Metallic behavior of Pd atomic clusters

“…For the theoretical description of the metallic behavior, it is necessary to accurately determine the location of the electronic states close to the Fermi level, for which the optimization of the cluster geometry is essential due to the interplay between the electronic structure and the atomic environment. This transition has been studied for some transition metal clusters by several authors [9][10][11][12][13][14][15] using Kubo's criterion [16], which establishes that a system becomes metallic when the density of states (DOS) at the Fermi level exceeds 1/k B T .…”