Werner Lottermoser
Salzburg University, Austria
Title: The uniting of spectroscopy and diffractometry to the common benefi t of nanoscience
Biography
Biography: Werner Lottermoser
Abstract
Several years ago, spectroscopy and diff ractometry have still been treated as different methods with different kinds of scientific conclusions. However, by our studies it has become possible to unify a special branch of spectroscopy, Single Crystal Mössbauer Spectroscopy (SCMBS)/NMR/NQR and, on the other hand, X-ray/Synchrotron and Neutron Diffractometry. Moreover, the results of DFT calculations could be implied as well. The common link is the electric field gradient that can be experimentally derived from the spectroscopic methods, theoretically by DFT and semi-quantitatively by diffractometry through Fourier inversion of difference electron densities (DEDs). We have created a special sophisticated soft ware system which is able to show these DEDs fl oating threedimensionally in space within the crystal unit cell together with the relevant efg. By this it is possible to gain an uncompared insight in structure-property relationships in as much as some of the above spectroscopic and diff ractometric methods are sensitive to magnetism. For the first time, at least to our knowledge, real (not simulated!) atomic/molecular 3d orbitals can be seen by the viewer, the reason due to which the method is called Difference Electron Nanoscope (DEN). Since 3D viewing on a screen without tools is difficult to achieve, a special procedure is applied to perform a rather striking 3D imaging. Th e method is demonstrated on special examples. With further achievements in synchrotron diff raction and data processing, however, it should be possible to dispose of an online-version of the DEN within a couple of years.