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 1 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 π-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.