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| 2. |
- Maclot, Sylvain, et al.
(författare)
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Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses
- 2020
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Ingår i: Scientific Reports. - : Nature Research. - 2045-2322. ; 10:1
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Tidskriftsartikel (refereegranskat)abstract
- This work presents a photodissociation study of the diamondoid adamantane using extreme ultraviolet femtosecond pulses. The fragmentation dynamics of the dication is unraveled by the use of advanced ion and electron spectroscopy giving access to the dissociation channels as well as their energetics. To get insight into the fragmentation dynamics, we use a theoretical approach combining potential energy surface determination, statistical fragmentation methods and molecular dynamics simulations. We demonstrate that the dissociation dynamics of adamantane dications takes place in a two-step process: barrierless cage opening followed by Coulomb repulsion-driven fragmentation.
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| 3. |
- Maclot, Sylvain, et al.
(författare)
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Photodissociation dynamics of the diamondoid adamantane induced by attosecond XUV pulses
- 2020
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Ingår i: 31st international conference on photonic, electronic and atomic collisions (icpeac xxxi). - : IOP Publishing. ; 1412
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Konferensbidrag (refereegranskat)abstract
- Adamantane is the simplest of the diamondoid molecules, which due to their high stability are of high interest both in astrophysics and nanotechnology. This work investigates the molecular photodissociation after ionization by attosecond XUV pulses. The fragmentation dynamics is inferred by means of velocity map imaging spectrometry, covariance analysis techniques and quantum chemistry calculations.
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| 4. |
- Malm, Erik, et al.
(författare)
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Singleshot polychromatic coherent diffractive imaging with a high-order harmonic source
- 2020
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Ingår i: Optics Express. - 1094-4087. ; 28:1, s. 394-404
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Tidskriftsartikel (refereegranskat)abstract
- Singleshot polychromatic coherent diffractive imaging is performed with a high-intensity high-order harmonic generation source. The coherence properties are analyzed and several reconstructions show the shot-to-shot fluctuations of the incident beam wavefront. The method is based on a multi-step approach. First, the spectrum is extracted from double-slit diffraction data. The spectrum is used as input to extract the monochromatic sample diffraction pattern, then phase retrieval is performed on the quasi-monochromatic data to obtain the sample's exit surface wave. Reconstructions based on guided error reduction (ER) and alternating direction method of multipliers (ADMM) are compared. ADMM allows additional penalty terms to be included in the cost functional to promote sparsity within the reconstruction.
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| 5. |
- Mattioli, Giuseppe, et al.
(författare)
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Unravelling molecular interactions in uracil clusters by XPS measurements assisted by ab initio and tight-binding simulations
- 2020
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Ingår i: Scientific Reports. - : NATURE PUBLISHING GROUP. - 2045-2322. ; 10:1
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Tidskriftsartikel (refereegranskat)abstract
- The C, N and O 1s XPS spectra of uracil clusters in the gas phase have been measured. A new bottom-up approach, which relies on computational simulations starting from the crystallographic structure of uracil, has been adopted to interpret the measured spectra. This approach sheds light on the different molecular interactions (H-bond, pi -stacking, dispersion interactions) at work in the cluster and provides a good understanding of the observed XPS chemical shifts with respect to the isolated molecule in terms of intramolecular and intermolecular screening occurring after the core-hole ionization. The proposed bottom-up approach, reasonably expensive in terms of computational resources, has been validated by finite-temperature molecular dynamics simulations of clusters composed of up to fifty molecules.
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| 6. |
- Nicolafrancesco, C., et al.
(författare)
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Adamantane dication fragmentation dynamics following ion collisions
- 2020
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Ingår i: 31st International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC). - : IOP Publishing.
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Konferensbidrag (refereegranskat)abstract
- Being an important exponent of diamondoids molecular class, and abundantly found in the interstellar medium, getting a better insight on its behaviour when exposed to energetic particles is of great interest. In order to do that, we performed gas phase ion-collisions to study the fragmentation dynamics of adamantane analysing the charged molecular fragments by a multicoincident mass spectrometer. With the complementary approach of quantum chemistry calculations, we obtained a better understanding on adamantane fragmentation dynamics.
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