Surface bonding effects in compound semiconductor nanoparticles: II

Abstract

Small nanoparticles have a large proportion of their atoms either at or near the surface, and those in clusters are essentially all on the surface. As a consequence, the details of the surface structure are of paramount importance in governing the overall stability of the particle. Just as with bulk materials, factors that determine this stability include “bulk” structure, surface reconstruction, charge balance and hybridization, ionicity, strain, stoichiometry, and the presence of adsorbates. Needless to say, many of these factors, such as charge balance, hybridization, and strain, are interdependent. These factors all contribute to the overall binding energy of clusters and small nanoparticles and play a role in determining the deviations from an inverse size dependence that the authors have previously reported for compound semiconductor materials. Using first-principles density functional theory calculations, the authors have explored how these factors influence particle stability under a variety of conditions.