From gas phase clusters to nanomaterials: An overview of theoretical insights

Abstract

Since theoretical investigations of gas phase clusters enable the evaluation of intrinsic molecular properties and intermolecular interactions, one can predict the macroscopic properties of bulk matter, from a microscopic determination of the properties of individual atoms, molecules, or clusters. Based on the insights obtained from theoretical investigations of the properties of a large number of cluster systems (ranging from simple water clusters to large pi-systems), we have investigated the properties of various novel molecular systems including endo/exohedral fullerenes, nanotori,nonlinear optical materials, ionophores/receptors, polypeptides, enzymes, organic nanotubes, nanowires, and electronic and nano-mechanical molecular devices. The present mini-review highlights some of the interesting results obtained in the course of our extensive theoretical investigations of clusters and nanomaterials.