The simple cubic structure of Ir clusters and the element effect on cluster structures

The simple cubic was found to be the most stable structure for Ir clusters in the subnanometer range from our density functional theory calculations. We further examined various structures of group 8–10 precious metal clusters. The tendency to form the simple cubic structure becomes stronger from right to left across a period and from top to bottom in the group, while the trend is opposite for the formation of icosahedrons or cubo-octahedrons.