Nanocrystals for biomedical and sensing applications: synthesis and computations
Per-Olov Käll & Lars Ojamäe, Department of Chemistry, IFM

In this project we will study the interaction of bioorganic molecules with metal-oxide nanoparticles and nanostructured films by joint computational and experimental efforts, one of the potential applications being e.g. bio-sensors. Examples of bioorganic molecules of interest are amino acids, peptides and nucleic acids, biocompatible functional groups, as well as active centres otherwise present in biological macromolecules. Metal oxides such as TiO2, RuO2, and MoO2 exhibit photoelectrochemical and catalytic properties, which render them candidates also for innovative bioactive applications. In recent years there has been a strong interest in the surface interactions between adsorbed organic molecules or biomolecules and conducting or semiconducting transition metal oxides, e.g. Ti, Ru, Mo oxides, because such systems are expected to exhibit varying electronic and optical properties depending on the type of molecule adsorbed and the type of reactions the surface molecules undergo with surrounding molecules. In this project we are looking for one or two persons interested in both synthetical and theoretical chemistry. The experimental work encompasses chemical synthesis of nanosized oxides particles with adsorbed organic molecules and spectroscopic characterisation of prepared materials. Much of the work will be carried out in close collaboration with other groups at IFM. Available techniques are x-ray photoelectron spectroscopy, infrared and Raman spectroscopy, transmission electron microscopy, x-ray powder diffraction, and NMR. Several issues of interest exist regarding the interaction between the nanoparticles and the capping layers of bioorganic molecules. The computations can clarify the energetics and structural characteristics of the chemisorption, as well as elucidate the electronic properties such as the band structure of the nanoparticles-molecular system. Computational quantum-chemical and force-field methods will be used, and the computations will be carried out using supercomputer resources available at the national supercomputing centre in Linköping.