Understanding clusters toward the design of functional molecules and nanomaterials

Abstract

In this account, we highlight the theoretical investigations of various cluster systems comprising of water clusters, pi-containing clusters, and metallic clusters. We illustrate how these investigations help us understand and design structures and properties Of nanowires, novel functional ionophores/receptors, and nanomaterials. Many of these theoretically predicted systems have been experimentally realized and some of the predicted structures/properties are left for the future which of course could be promising challenges for experimentalists.