Grant: Discovery Grants Program - Individual

Nano-science is an explosively developing modern area of research dealing with nanometer-scale objects and phenomena which possess unusual characteristics originating from their quantum nature. Harnessing the hidden opportunities of the nano-world will and already does open new and very broad avenues of progress for modern technology and society. These include the creation of new materials with unique and tailored physical and chemical properties, molecular electronics (using molecules as wires and devices), and many others. The proposed research is aimed to make a contribution to this important activity. A central concept of Nano-science is clusters (aggregates of a few to a few hundreds of atoms or molecules), whose properties can be very different from those of their constituent units and of the bulk material, and significantly vary with the cluster size, shape, and composition. Materials assembled from clusters can inherit their unique characteristics, while clusters are of interest by themselves and can have independent applications. The planned research will focus on a novel class of nano-objects represented by cluster cages encapsulating a hard or soft core, such as a molecule or a smaller cluster. The cages will include those of metal atoms and water molecules, and the cores will evolve from a single small molecule (hydrogen, carbon, hydrocarbon) to a polyatomic system (a larger molecule, several small ones and up to a ""nano-droplet""). Molecular-radical cores forming bonds with their metal cages can lead to hard composite-particles, while more inert fillers or water cages can result in mechanically soft systems such as ""nano-balloons"" or ""nano-cushions"". Properties of such systems are expected to be discovered to be unique and sensitive to the amount and nature of the filling species as well as to the size and composition of the surrounding ""nano-capsule"". A systematic investigation of various structure-property relationships is the goal of this project. Potential applications of such nano-objects include fluid (e.g. hydrogen) storage, drug-delivery nano-vessels, and tunable catalysts. Hydrocarbon clusters inside water cages also represent alternative fuel sources found on Earth in huge deposits. The above research program will be carried out via large-scale calculations with the high-quality electronic-structure methods. For this purpose, state-of-the-art professional codes will be employed by means of extensive computing facilities.