Dr. Bijan K. Rao
Chemical Physics, Condensed Matter Physics, Many-body Theory
Science and engineering at the atomic scale is being used to design materials with
special properties. Such materials may be prepared out of pure elements or from
suitable combinations of different elements. The properties of these small entities
are regulated through their structural symmetry. These can find use in the
production of hydrogen storage devices, supercatalysts, chemical lasers, microscopic
magnetic recording devices, high temperature superconductors, and many more such applications.
Ab initio quantum mechanical methods are used for theoretical simulations of these
systems and for studying their structures, energies, reactivity, and electronic properties.
Effects of temperature, electric and magnetic fields, and impurities are investigated.
A few examples of systems being studied are alkali and transition metal clusters, their
interactions with different molecules, interaction of atomic clusters and molecules with
metal surfaces, and defects in conducting polymers.
Publications with Nanostructured Materials Consortium
- Ray, A. K., Rao, B. K., and Jena, P. : Spectroscopy of Li4- clusters, Phys. Rev. Lett. 76: 2878, 1996.
- Niu, J., Rao, B. K., Jena, P., and Manninen, M : Interaction of H2 and He with metal atoms, clusters, and ions, Phys. Rev. B. 51: 4475, 1995.
- Vail, J. M. and Rao, B. K. : Electronic structure of crystals: Embedded quantum cluster with overlap. Int. J. Quant. Chem. 53: 67, 1994.
- Ray, A. K., Rao, B. K., and Jena, P. : Stability of clusters in two dimensions and its relevance to epitaxial growth. Phys. Rev. B 48: 14702, 1993.
- Rao, B. K., Jena, P., and Darsey, J. A. : Theoretical study of muon induced solitons in polyacetylene. Phys. Rev. B 42: 3052, 1990.