X-ray electron densities
and chemical bonding
Bo Brummerstedt Iversen
Jacob Overgaard
E-mail: bo@chem.au.dk
Office: 1512-312
Background:
The physical and chemical properties of any material we see
around us are intimately linked to the fundamental structure of
that material at the atomic level. Therefore, in order to truly
understand the origin in materials of such things as magnetism,
semiconductor-properties, physical behavior, photo-excitation
phenomena, gas storage and all chemistry in general, one needs to
know and understand the structure and the chemical bonding
which creates to it. Our efforts are aimed at experimental
determination of electron densities in crystals based on analysis of
very accurate X-ray and neutron diffraction data, and a broad
range of exciting materials are being studied. One focus is
magnetic materials, i.e. to provide a fundamental understanding
about complex magnets. Other studies focus on understanding
non-covalent interactions in host-guest systems (supramolecular
chemistry) since such systems are targeted e.g. for gas storage or separation.
Techniques/Methods:
Single-crystal diffraction using neutrons and/or synchrotron X-rays
High resolution powder X-ray diffraction
Physical properties measurements: Magnetic susceptibility, heat
capacity, thermal analysis, etc.
Project suggestions:
Experimental charge density in metal organic framework structures
Molecular magnets: Synthesis and magnetic, structural and charge density studies
Analysis of non-covalent interactions in organic semiconductors
Host-guest systems such as MOFs, zeolites or porous organics
Examples of previous Bachelor projects:
Casper W. Andersen, Synthesis and structural studies of Na-Y zeolite
Bachelor thesis, Aarhus University (Aarhus, 2012)
Relevant literature:
Excellent introductory review to the field of experimental charge density studies:
Koritszansky & Coppens, Chem. Rev. 2001, 101, 1583-1627.