Density functional theory studies of gold-clusters
Whitson, Kyle R.
MetadataShow full item record
Computational investigation of pure gold and copper doped clusters using Density Functional Theory. Lowest energy structure geometries were determined using the Amsterdam Density Functional (ADF) package. The effect of the copper dopant on the preferred geometry is examined in this work. The influence of various ligands on the stability of ligand protected gold clusters was also examined. By varying the type of ligand used in the cluster, one can modify it's shape and stability. A mixed Quantum Mechanics and Molecular Mechanics model (QM/MM) is proposed for the study of the gold clusters, along with a Genetic Algorithm for Protected Clusters (GAPC).