Atomic nanoclusters exhibit size-dependent properties and hence are very interesting systems for designing devices with desired properties and applications. In spite of advanced and expensive experimental characterization techniques, developed for nanostructures, accurate understanding of these tiny systems is a challenging issue. First-principles electronic structure techniques are very helpful for the accurate and reliable study of structural, electronic, thermodynamic, and optical properties of atomic nanoclusters.
In our group, we have studied iron and cobalt magnetic nanoclusters which have potential applications in nanomagnetism and modern medicine, silver and copper nanoclusters with potential catalytic applications, ZnO nanoclusters with optoelectronic and sensor applications. Currently, we are studying the optical properties of silver nanoclusters and PPP polymer.