Insight into the structure and bonding of copper(i) iodide clusters and a cluster-based coordination polymer

Abstract

The geometric structure and bonding pattern of selected copper(I) iodide clusters ([Cu₄I_j]^+(4−j), 2 ≤ j ≤ 8) were understood by density functional theory (DFT). The global minimum structure of each cluster was predicted from first principles and important geometric and electronic properties were evaluated and summarized. A reasonable correlation between the predicted properties and the number of constituent iodine atoms (j) was observed. Two different density functionals along with three good quality basis-sets were utilized. In addition, a brief comparison of the structural and bonding pattern of a specific cluster with an experimentally synthesized cluster-based coordination polymer was included based on both the cluster model and periodic DFT calculations.