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Instruments / Technical Area	Publication Details	Published	Actions
I19-Small Molecule Single Crystal Diffraction	Thermodynamic equilibrium between locally excited and charge-transfer states through thermally activated charge transfer in 1-(pyren-2′-yl)-o-carborane Lei Ji , Stefan Riese , Alexander Schmiedel , Marco Holzapfel , Maximillian Fest , Jörn Nitsch , Basile F. E. Curchod , Alexandra Friedrich , Lin Wu , Hamad H. Al Mamari , Sebastian Hammer , Jens Pflaum , Mark A. Fox , David J. Tozer , Maik Finze , Christoph Lambert , Todd B. Marder Chemical Science 492 DOI: 10.1039/D1SC06867A Diamond Proposal Number(s): [18456] Open Access Show Abstract ▼ Abstract: Reversible conversion between excited-states plays an important role in many photophysical phenomena. Using 1-(pyren-2′-yl)-o-carborane as a model, we studied the photoinduced reversible charge-transfer (CT) process and the thermodynamic equilibrium between the locally-excited (LE) state and CT state, by combining steady state, time-resolved, and temperature-dependent fluorescence spectroscopy, fs- and ns-transient absorption, and DFT and LR-TDDFT calculations. Our results show that the energy gaps and energy barriers between the LE, CT, and a non-emissive ‘mixed’ state of 1-(pyren-2′-yl)-o-carborane are very small, and all three excited states are accessible at room temperature. The internal-conversion and reverse internal-conversion between LE and CT states are significantly faster than the radiative decay, and the two states have the same lifetimes and are in thermodynamic equilibrium.	Apr 2022
I15-Extreme Conditions	High-pressure structural phase transition in MnWO4 Javier Ruiz Fuertes , A. Friedrich , Oscar Gomis , Daniel Errandonea , W. Morgenroth , Juan Angel Sans Tresserras , David Santamaria Perez Physical Review B 91 (10) DOI: 10.1103/PhysRevB.91.104109 Diamond Proposal Number(s): [6517] Show Abstract ▼ Abstract: The pressure-induced phase transition of the multiferroic manganese tungstate MnWO4 is studied on single crystals using synchrotron x-ray diffraction and Raman spectroscopy. We observe the monoclinic P2/c to triclinic P1 phase transition at 20.1 GPa and get insight on the phase transition mechanism from the appearance of tilted triclinic domains. Selective Raman spectroscopy experiments with single crystals have shown that the onset of the phase transition occurs 5 GPa below the previously reported pressure obtained from experiments performed with powder samples	Mar 2015

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