Solid-state NMR has proven to be a useful technique to study paramagnetic iron oxides, providing key insights into the local environment of adsorbed species and the properties of the hydrated surfaces. However, interpretation of experimental NMR results from bulk species in these systems, such as for Aluminum dopants, has proven considerably more challenging, as strong, local magnetic fluctuations around the dopant sites likely play a key role in determining the observable NMR properties. Our work has addressed this issue by combining magnetic and lattice gas Monte Carlo simulations with first principles calculations, providing a direct link between the microscopic magnetic structure and the experimental NMR shifts of dopants in the bulk and at the surface of iron oxyhydroxides.

Insight into the doping composition of iron oxyhydroxides from NMR hyperfine shifts: A magnetic and chemical Monte Carlo approach

244th National Meeting (2012)

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