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A quantitative study on inelastic electron scattering with a molecule is of significant importance for understanding the essential mechanisms of electron-induced gas-phase and surface chemical reactions in their excited electronic states. A key issue to be addressed is the quantitatively detailed inelastic electron collision processes with a realistic molecular target, associated with electron excitation that leads to potential ionization and dissociation reactions of the molecule. Using the real-time time-dependent density functional theory (TDDFT) modeling, we present quantitative findings on the energy transfers and internal excitations for the low energy (up to 270 eV) electron wave packet impact with the molecular target cobalt tricarbonyl nitrosyl (CTN, Co(CO)NO) that is used as a precursor in electron-enhanced atomic layer deposition (EE-ALD) growth of Co films. Our modeling shows the quantitative dependence of the wave packet sizes, target molecule orientations, and impact parameters on the energy transfer in this inelastic electron scattering process. It is found that the wave packet sizes have little effect on the overall profile of the internal multiple excited states, whereas different target orientations can cause significantly different internal excited states. To evaluate the quantitative prediction capability, the inelastic scattering cross-section of a hydrogen atom is calculated and compared with the experimental data, leading to a constant scaling factor over the whole energy range. The present study demonstrates the remarkable potential of TDDFT for simulating the inelastic electron scattering process, which provides critical information for future exploration of electronic excitations in a wide range of electron-induced chemical reactions in current technological applications.
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http://dx.doi.org/10.1021/acs.jpca.0c11309 | DOI Listing |
Phys Rev Lett
December 2024
Research Center for Nuclear Physics, Osaka University, Ibaraki, Osaka 567-0047, Japan.
Dipole toroidal modes appear in many fields of physics. In nuclei, such a mode was predicted more than 50 years ago, but clear experimental evidence was lacking so far. Using a combination of high-resolution inelastic scattering experiments with photons, electrons, and protons, we identify for the first time candidates for toroidal dipole excitations in the nucleus ^{58}Ni and demonstrate that transverse electron scattering form factors represent a relevant experimental observable to prove their nature.
View Article and Find Full Text PDFJ Synchrotron Radiat
January 2025
Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Straße 15, 12489 Berlin, Germany.
Resonant inelastic X-ray scattering (RIXS) is an ideal X-ray spectroscopy method to push the combination of energy and time resolutions to the Fourier transform ultimate limit, because it is unaffected by the core-hole lifetime energy broadening. Also, in pump-probe experiments the interaction time is made very short by the same core-hole lifetime. RIXS is very photon hungry so it takes great advantage from high-repetition-rate pulsed X-ray sources like the European XFEL.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
Proton transfer processes form the foundation of many chemical processes. In excited-state intramolecular proton transfer (ESIPT) processes, ultrafast proton transfer is impulsively initiated through light. Here, we explore time-dependent coupled atomic and electronic motions during and following ESIPT through computational time-resolved resonant inelastic X-ray scattering (RIXS).
View Article and Find Full Text PDFNano Lett
December 2024
School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081, China.
Lead halide perovskites are renowned for their exceptional optoelectronic properties but face concerns over lead toxicity and stability, which drives the exploration of lead-free perovskites, with CsAgBiBr standing out as a benchmark alternative. Understanding the structural dynamics and thermal transport properties of CsAgBiBr is crucial but remains an outstanding challenge due to the complex atomic fluctuations. Here, through diffuse scattering experiments and simulations, we uncover the underlying dynamic local structure in CsAgBiBr, showing a unique two-dimensional spatial correlation.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Department of Chemistry, University of Warwick, Gibbet Hill Road, CV4 7AL Coventry, U.K.
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering. Molecular dynamics with electronic friction simulation results, based on an isotropic homogeneous electron gas approximation, have previously aligned well with measured kinetic energy loss distributions, indicating that this level of theoretical description is sufficient to describe nonadiabatic effects during scattering.
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