Our work on nano-structures complements experimental efforts in the Centre. In particular, we determine structures and electronic properties of nano-clusters and nano-wires from first-principles. We are presently studying vibrational properties of nano-clusters and carbon nano-tubes, and their implications for thermal stability and properties.
Nano-structured materials are bulk materials obtained as aggregates of nano-size units or grains and exhibit rather interesting mechanical properties. We use first-principles calculations to understand the microscopic origin of their macroscopic mechanical behavior and are trying to identify signatures of these properties in the nature of bonding characterized with topological analysis of electron density.