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Instruments / Technical Area	Publication Details	Published
I15-1-X-ray Pair Distribution Function (XPDF)	Local structure and lithium-ion diffusion pathway of cubic Li7La3Zr2O12 studied by total scattering and the Reverse Monte Carlo method Haolai Tian , Guanqun Cai , Lei Tan , He Lin , Anthony E. Phillips , Isaac Abrahams , David A. Keen , Dean S. Keeble , Andy Fiedler , Junrong Zhang , Xiang Yang Kong , Martin T. Dove Journal Of Materials Chemistry A 46 DOI: 10.1039/D3TA04495E Diamond Proposal Number(s): [19378] Open Access Show Abstract ▼ Abstract: The lithium-ion conducting solid electrolyte Li7La3Zr2O12 has one crystalline phase that has the cubic garnet structure, and this phase has one of the highest room temperature lithium-ion conductivities of any oxide. Neutron and X-ray total scattering data, analysed by the Reverse Monte Carlo method, have been used to examine the distribution of lithium ions over a wide range of temperatures, and to explore aspects of the stability and flexibility of the basic oxide structure. We compare the results with those from supporting molecular dynamics simulations. Unlike previous work, our method requires no prior assumptions about the Li ion distribution. Using total scattering rather than solely Bragg scattering, we obtain much higher real-space resolution than previously available. The combination of X-ray and neutron scattering allows detailed characterisation of both the mobile and immobile sublattices. Only a small fraction of Li ions are mobile at any one time; diffusion occurs primarily by movement between Li2 sites via empty Li1 sites.	Oct 2023
B18-Core EXAFS	Analysis of the atomic structure of CdS magic-size clusters by X-ray absorption spectroscopy Ying Liu , Lei Tan , Giannantonio Cibin , Diego Gianolio , Shuo Han , Kui Yu , Martin T. Dove , Andrei Sapelkin Nanoscale 34 DOI: 10.1039/D0NR05186A Open Access Show Abstract ▼ Abstract: Magic-size clusters are ultra-small colloidal semiconductor systems that are intensively studied due to their monodisperse nature and sharp UV-vis absorption peak compared with regular quantum dots. However, the small size of such clusters (<2 nm), and the large surface-to-bulk ratio significantly limit characterisation techniques that can be utilised. Here we demonstrate how a combination of EXAFS and XANES analyses can be used to obtain information about sample stoichiometry and cluster symmetry. Investigating two types of clusters that show sharp UV-vis absorption peaks at 311 nm and 322 nm, we found that both samples possess approximately 2[thin space (1/6-em)]:[thin space (1/6-em)]1 Cd[thin space (1/6-em)]:[thin space (1/6-em)]S ratio and have similar nearest-neighbour structural arrangements. However, both samples demonstrate a significant departure from the tetrahedral structural arrangement, with an average bond angle determined to be around 106.1° showing a bi-fold bond angle distribution. Our results suggest that both samples are quasi-isomers – their core structures have identical chemical compositions, but different atomic arrangements with distinct bond angle distributions.	Sep 2020
I15-1-X-ray Pair Distribution Function (XPDF)	X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide Lei Tan , Alston J. Misquitta , Andrei Sapelkin , Le Fang , Rory M. Wilson , Dean S. Keeble , Baowei Zhang , Tingting Zhu , Frank S. Riehle , Shuo Han , Kui Yu , Martin T. Dove Nanoscale 437 DOI: 10.1039/C9NR06355B Diamond Proposal Number(s): [22866, 23168] Show Abstract ▼ Abstract: Four types of magic-size CdS clusters and three different CdS quantum dots have been studied using the technique of X-ray total scattering and pair distribution function analysis. We found that the CdS quantum dots could be modelled as a mixed phase of atomic structures based on the two bulk crystalline phases, which is interpreted as representing the effects of random stacking of layers. However, the results for the magic-size clusters are significantly different. On one hand, the short-range features in the pair distribution function reflect the bulk, indicating that these structures are based on the same tetrahedral coordination found in the bulk phases (and therefore excluding new types of structures such as cage-like arrangements of atoms). But on the other hand, the longer-range atomic structure clearly does not reflect the layer structures found in the bulk and the quantum dots. We compare the effect of two ligands, phenylacetic acid and oleic acid, showing that in one case the ligand has little effect on the atomic structure of the magic-size nanocluster, and in another it has a significant effect.	Oct 2019

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