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Strongly coloured thiocyanate frameworks with perovskite-analogue structures (2018)
Journal Article
Cliffe, M. J., Keyzer, E. N., Dunstan, M. T., Ahmad, S., De Volder, M. F. L., Deschler, F., Morris, A. J., & Grey, C. P. (2019). Strongly coloured thiocyanate frameworks with perovskite-analogue structures. Chemical Science, 10(3), 793-801. https://doi.org/10.1039/c8sc04082f

We report the first examples of thiocyanate-based analogues of the cyanide Prussian Blue compounds, MIII[Bi(SCN)6], M= Fe, Cr, Sc. These compounds adopt the primitive cubic pcu topology and show strict cation order. Optical absorption measurements sho... Read More about Strongly coloured thiocyanate frameworks with perovskite-analogue structures.

Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics (2018)
Journal Article
Deringer, V. L., Bernstein, N., Bartók, A. P., Cliffe, M. J., Kerber, R. N., Marbella, L. E., Grey, C. P., Elliott, S. R., & Csányi, G. (2018). Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. Journal of Physical Chemistry Letters, 9(11), 2879-2885. https://doi.org/10.1021/acs.jpclett.8b00902

Amorphous silicon (a-Si) is a widely studied noncrystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained using a machine-learning-based intera... Read More about Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics.

Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material (2018)
Journal Article
Cliffe, M. J., Lee, J., Paddison, J. A., Schott, S., Mukherjee, P., Gaultois, M. W., Manuel, P., Sirringhaus, H., Dutton, S. E., & Grey, C. P. (2018). Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material. Physical Review B, 97(14), https://doi.org/10.1103/physrevb.97.144421

Low-dimensional magnetic materials with spin-12 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure and magnetic properties... Read More about Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material.