| 1. |
- Zettergren, Henning, et al.
(författare)
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Roadmap on dynamics of molecules and clusters in the gas phase
- 2021
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Ingår i: European Physical Journal D. - : Springer Science and Business Media LLC. - 1434-6060 .- 1434-6079. ; 75:5
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Tidskriftsartikel (refereegranskat)abstract
- This roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty order of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity from the smallest (diatomic) molecules to clusters and nanoparticles. Combining some of these techniques opens up new avenues to unravel hitherto unexplored reaction pathways and mechanisms, and to establish their significance in, e.g. radiotherapy and radiation damage on the nanoscale, astrophysics, astrochemistry and atmospheric science.
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| 2. |
- Barreiro, D., et al.
(författare)
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Deepening into the nucleation and fission processes of nano-hydrated ammonia clusters - A combined theoretical and experimental study
- 2020. - 20
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Ingår i: Clusters / Nanosystems / Surfaces / Solids. - : IOP Publishing. - 1742-6588. ; 1412
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Konferensbidrag (refereegranskat)abstract
- While largely studied in the macroscopic scale, the dynamics leading to the nucleation and fission of atmospheric aerosols are very poorly understood at the nano or molecular scale. A model system consisting on ionized hydrogen-bonded ammonia and water molecules have been studied experimentally using mass- and 3D momentum spectroscopy and theoretically using ab initio molecular dynamics simulations.
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| 3. |
- Ganguly, S., et al.
(författare)
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Coincidence study of core-ionized adamantane: site-sensitivity within a carbon cage?
- 2022
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Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 24:47, s. 28994-29003
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Tidskriftsartikel (refereegranskat)abstract
- We investigate the fragmentation dynamics of adamantane dications produced after core-ionization at the carbon edge followed by Auger decay. The combination of high-resolution electron spectroscopy, energy-resolved electron-ion multi-coincidence spectroscopy and different theoretical models allows us to give a complete characterization of the processes involved after ionization. We show that energy- and site-sensitivity is observed even for a highly-symmetric molecule that lacks any unique atomic site.
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| 4. |
- 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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| 5. |
- 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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| 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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| 7. |
- Diaz-Tendero, S., et al.
(författare)
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Electron propagation along Cu nanowires supported on a Cu(111) surface
- 2008
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Ingår i: Nano Letters. - : American Chemical Society (ACS). - 1530-6992 .- 1530-6984. ; 8:9, s. 2712-2717
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Tidskriftsartikel (refereegranskat)abstract
- We present a joint experimental-theoretical study of the one-dimensional band of excited electronic states with sp character localized on Cu nanowires supported on a Cu(III) surface. Energy dispersion and lifetime of these states have been obtained, allowing the determination of the mean distance traveled by an excited electron along the nanowire before it escapes into the substrate. We show that a Cu nanowire supported on a Cu(III) surface can guide a one-dimensional electron flux over a short distance and thus can be considered as a possible component for nanoelectronics devices.
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| 8. |
- Diaz-Tendero, S., et al.
(författare)
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Excited electron dynamics in Cu nanowires supported on a Cu(111) surface
- 2009
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Ingår i: Physical Review B - Condensed Matter and Materials Physics. - 2469-9950 .- 2469-9969. ; 79:11, s. 115438 (artno)-
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Tidskriftsartikel (refereegranskat)abstract
- We present a theoretical study of the excited electron dynamics in infinite Cu monoatomic chains (nanowires) supported on a Cu(111) surface. A joint approach based on the wave packet propagation and the density functional theory is used. The nanowire-induced potential obtained from ab initio density functional theory calculations serves as an input for the wave-packet propagation study of the excited electron dynamics. The energy dispersion and the lifetime of an unoccupied one-dimensional (1D) nanowire-localized electronic band with sp character are obtained. From the group velocity and lifetime of the 1D sp-band states, it follows that an excited electron can travel about four to five atomic sites along the nanowire before its escape into the bulk. We show that the surface projected band gap and the surface Brillouin zone backfolding of the substrate states play a fundamental role in the lifetime of the nanowire-localized states.
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| 9. |
- Ganguly, Smita, et al.
(författare)
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Resonant Inner-Shell Photofragmentation of Adamantane (C10H16)
- 2023
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Ingår i: Molecules. - 1420-3049. ; 28:14
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Tidskriftsartikel (refereegranskat)abstract
- Adamantane, the smallest diamondoid molecule with a symmetrical cage, contains two distinct carbon sites, CH and CH2. The ionization/excitation of the molecule leads to the cage opening and strong structural reorganization. While theoretical predictions suggest that the carbon site CH primarily causes the cage opening, the role of the other CH2 site remains unclear. In this study, we used advanced experimental Auger electron-ion coincidence techniques and theoretical calculations to investigate the fragmentation dynamics of adamantane after resonant inner-shell photoexcitation. Our results demonstrate that some fragmentation channels exhibit site-sensitivity of the initial core-hole location, indicating that different carbon site excitations could lead to unique cage opening mechanisms.
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| 10. |
- Giacomozzi, Linda, et al.
(författare)
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Decay pathways for protonated and deprotonated adenine molecules
- 2019
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 151:4
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Tidskriftsartikel (refereegranskat)abstract
- We have measured fragment mass spectra and total destruction cross sections for protonated and deprotonated adenine following collisions with He at center-of-mass energies in the 20-240 eV range. Classical and ab initio molecular dynamics simulations are used to provide detailed information on the fragmentation pathways and suggest a range of alternative routes compared to those reported in earlier studies. These new pathways involve, for instance, losses of HNC molecules from protonated adenine and losses of NH2 or C3H2N2 from deprotonated adenine. The present results may be important to advance the understanding of how biomolecules may be formed and processed in various astrophysical environments.
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