Molecular clusters to nanomaterials

Abstract

Theoretical investigations of gas phase clusters enable the evaluation of intrinsic molecular properties and intermolecular interactions. Based on the microscopic determination of the properties of individual atoms, molecules, or clusters, one can predict the macroscopic properties of bulk matter. With the aid of theoretical insights into the interaction forces holding these clusters and subsequent 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 nanombes, nanowires, and electronic and nano-mechanical molecular devices. This mini-review highlights some of the interesting results obtained in the course of our extensive theoretical investigations of clusters toward the molecular design approach of nanomaterials.