Aarhus Universitets segl

Discovery of new light element alkali metal amides

These materials are relevant for direct hydrogen or ammonia storage, ammonia cracking or as ion conductors for batteries. In-situ PXRD shows that Li3Na(NH2)4 releases NaNH2 and forms non-stoichiometric Li3+xNa1-x(NH2)4 before it melts at 234 °C.
(Jepsen et al., Phys. Chem. Chem. Phys. 2016, 18, 1735-1742)

HEIMDAL through ESS scope setting with a budget of 13.55 M€

Heimdal: The thermal neutron powder diffractometer with high and flexible resolution combined with a SANS and neutron imaging set-up designed for the study of materials science at the European Spallation Source.
(Holm et al., Nuclear Inst. and Methods in Physics Research A 2016, 828, 229-241).

Source Function reveals subtle electron delocalization effects

Experimental Source Function patterns in molecular crystals detect subtle electron delocalization effects and assess their transferability properties. The agreement with corresponding patterns from crystal periodic ab-initio wavefunctions is impressive.
(Gatti et al., Acta Crystallographica B 2016, 72, 180-193 (invited Feature article)

ECC DOSY NMR enables studies of aggregation/deaggregation in solution

Studies have uncovered e.g. whether catalysis is conducted by a mononuclear or by a polynuclear organometallic species, if weak interactions are robust enough to be maintained in a particular solvent for a given reaction.
(Neufeld et al., J. Am. Chem. Soc. 2016, 138, 4796-4806; Chem. Eur. J. 2016, 22, 12624-12628)

Energy frameworks used to rationalise host-guest interactions

Intermolecular interaction energies in the hydroquinone – formic acid clathrate help explain trends in guest inclusion and the origin of a pressure medium dependent phase transition.
(Eikeland et al., Chem. Eur. J. 2016, 22, 4061-4069).

Profiling of molecular shapes in crystals

The rotation invariant description of molecular shapes e.g. Hirshfeld surfaces via spherical harmonic functions constitutes an efficient and effective technique for incorporating molecular shape into the statistical/quantitative analysis of experimental crystal structures.
(Spackman et al., Sci. Rep. 2016, 6:22204).

Designing high-performance thermoelectric materials by orbital engineering

Theoretical prediction of new layered thermoelectric materials is now possible through a new measure based on orbital degeneracy providing a clear link between properties and crystal structure.
(Zhang et al., Nature Commun. 2016, 7, 10892).

Chemistry of nucleation

Atomic scale insight into the nucleation of crystals may provide a paradigm shift in nucleation theory. Elaborate in situ PDF analysis revealed that a large Tourne-type sandwich complex is the precursor for ZnWO4 nanocrystal formation.
(Bøjesen et al., Chem. Sci. 2016, 7, 6394 - 6406)

Crystal structure of thermoelectric SnTe

Tin and lead chalcogenides exhibit the highest known thermoelectric figures of merit. Anharmonicity in SnTe was studied by NXMEM analysis and a long debated low temperature phase transition was rejected based on synchrotron X-ray diffraction analysis.
(Sist et al., IUCr-J 2016, 3, 377-388)