Session 6
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Quantum Crystallography in Materials Science
Selected quantum crystallographic tools will be examined for their ability to elucidate structure–property correlations in a range of functional materials. Building on recent literature and case studies from ongoing research, particular focus will be placed on how charge density analyses have shed light on magnetic, optical, electronic and other properties.
Read MoreChemical Bonding - Everything a Chemist Wants to Know!?
The different concepts of chemical bonding are not only relevant for molecular chemistry, but also for us materials chemists dealing with extended solids.
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Electron-density analysis of halide · · · halide through-space magnetic exchange
We present a combined experimental and density functional theory study that characterizes the charge and spin density in NiX2(3,5-lutidine)4 (X = Cl, Br and I). In this material, magnetic exchange interactions occur via Ni2+–halide … halide–Ni2+ pathways, forming one-dimensional chains.
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