Nanomaterials and Molecular Devices: De Novo Design Theory


Han Myoung Lee Department of Chemistry, Pohang University of Science and Technology

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The immense potential of functional nanomaterials in the fields of communication, information storage, materials, and biological sciences has heightened the quest to obtain them. In this quest, the “bottoms-up” approach, with its emphasis on chemical methods, has proven to be of more value than the classical “top-down” approach. Design strategies based on quantum theoretical methods are particularly suited to accelerate the “bottoms-up” approach, because of their ability to predict the properties of these nanomaterials to a high degree of accuracy. In the course of this article, we show how the pursuit for small, fast, and powerful nanoelectronic and nanomechanical devices, chemical/biochemical sensors/monitors, DNA chips, etc. can be vastly facilitated using an approach based on de novo theoretical design.

The first step in this process is to obtain a detailed insight of intermolecular interactions prevailing in these nanomaterials. This is because most physical phenomena, such as molecular recognition, nanorecognition, molecular clustering/aggregation, self-assembly, and self-synthesis, are the result of competitive and cooperative effects of several types of interatomic, intramolecular, and intermolecular interactions.

Based on a thorough understanding of various interaction forces and mechanisms, one can design molecular clusters, inorganic/metal clusters, endo-/exo-hedral fullerenes/nanotori, nonlinear optical materials, ionophores/receptors/sensors, polypeptides/membranes/enzymes, organic nanotubes/nanowires, photo/electro-nanodevices, and nanomechanical molecular devices. In the course of this article, we show how the above strategy helped design novel and experimentally viable ionophores, organic nanotubes, nanowires, molecular flippers, and molecular switches, etc.