Vibrational modes in small Agn, Aun clusters: A first principle calculation

Abstract

Although the stable structures and other physical properties of small Agn and Aun, were investigated in the literature, phonon calculations are not done yet. In this work, we present plane-wave pseudopotential calculations based on density-functional formalism. The effect of using the generalized gradient approximation (GGA) and local density approximation (LDA) to determine the geometric and electronic structure and normal mode calculations of Agn and Aun, is studied up to eight atoms. Pure Aun and Agn clusters favor planar configurations. We calculated binding energy per atom. We have also calculated the normal mode calculations and also scanning tunneling microscope (STM) images for small clusters for the first time. © 2009 World Scientific Publishing Company.