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Register a new userDynamics of Metal Centers Monitored by Nuclear Inelastic Scattering
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Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a Mossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations.
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Nuclear inelastic scattering (NIS) of synchrotron radiation has been used to investigate the dynamics of tin ions chelated by DNA. Theoretical NIS spectra have been simulated with the help of density functional theory (DFT) calculations using 12 models for different binding sites of the tin ion in (CH3)Sn(DNAPhosphate)2. The simulated spectra are compared with the measured spectrum of the tin-DNA complex.
Direct conversion of carbon dioxide (CO2) to high-energy fuels and high-value chemicals is a fascinating sustainable strategy. For most of the current electrocatalysts for CO2 reduction, however, multi-carbon products are inhibited by large overpotentials and low selectivity. For practical applications, there remains a big gap of knowledge in proper manipulation of the C-C coupling process. Herein, we exploit dispersed 3d transition metal dimers as spatially confined dual reaction centers for selective reduction of CO2 to liquid fuels. Various nitrogenated holey carbon monolayers are shown to be promising templates to stabilize these metal dimers and dictate their electronic structures, allowing precise control of the catalytic activity and product selectivity. By comprehensive first-principles calculations, we screen the suitable transition metal dimers that universally have high activity for ethanol (C2H5OH). Furthermore, remarkable selectivity for C2H5OH against other C1 and C2 products is found for Fe2 dimer anchored on C2N monolayer. The correlation between the activity and d band center of the supported metal dimer as well as the role of electronic coupling between the metal dimer and the carbon substrates are thoroughly elucidated.
The CLAS experiment E02-104, part of the EG2 run at Jefferson Lab, was performed to study the hadronization process using semi inclusive deep inelastic scattering off nuclei. Electron beam energy of 5 GeV and the CLAS large acceptance detector were used to study charged pion production. The high luminosity available at Jefferson Lab and the CLAS large acceptance are key factors for such measurements allowing high statistics and therefore multidimensional analyses of the data. Both the multiplicity ratio and the transverse momentum broadening for carbon, iron and lead relative to deuterium are measured. Preliminary results for positive pions are discussed.
We present a time-dependent quantum algorithm for nuclear inelastic scattering in the time-dependent basis function on qubits approach. This algorithm aims to quantum simulate a subset of the nuclear inelastic scattering problems that are of physical interest, in which the internal degrees of freedom of the reaction system are excited by time-dependent external interactions. We expect that our algorithm will enable an exponential speedup in simulating the dynamics of the subset of the inelastic scattering problems, which would also be advantageous for the applications to more complicated scattering problems. For a demonstration problem, we solve for the Coulomb excitation of the deuteron, where the quantum simulations are performed with IBM Qiskit.
The physical characterisation and understanding of molecular magnetic materials is one of the most important steps towards the integration of such systems in hybrid spintronic devices. Amongst the many characterisation techniques employed in such a task, Inelastic Neutron Scattering (INS) stands as one of the most powerful and sensitive tools to investigate their spin dynamics. Herein, the magnetic properties and spin dynamics of two dinuclear complexes, namely [(M(hfacac)$_2$)$_2$(bpym)] (where M = Ni$^{2+}$, Co$^{2+}$, abbreviated in the following as Ni$_2$, Co$_2$) are reported. These are model systems that could constitute fundamental units of future spintronic devices. By exploiting the highly sensitive IN5 Cold INS spectrometer, we are able to gain a deep insight into the spin dynamics of Ni$_2$ and to fully obtain the microscopic spin Hamiltonian parameters; while for Co$_2$, a multitude of INS transitions are observed demonstrating the complexity of the magnetic properties of octahedral cobalt-based systems.
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