Photochemistry and spectroscopy of molecules at surfaces: Insights from ab initio molecular dynamics (CROSBI ID 716129)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa
Podaci o odgovornosti
Alducin Ochoa, Maite ; Floß, Gereon ; Füchsel, Gernot ; Juaristi Oliden, Joseba Iñaki ; Lindner, Steven ; Lončarić, Ivor ; Melani, G. ; Nagata, Yuuya ; Scholz, Robert ; Titov, E. ; Saalfrank, Peter
engleski
Photochemistry and spectroscopy of molecules at surfaces: Insights from ab initio molecular dynamics
The interaction of adsorbates on solid surfaces with light is central to surface spec- troscopy, surface photochemistry, and non-adiabatic surface science in general. In the present contribution, light-driven molecular adsorbates will be modelled by ab initio (in one example, semiempirical) molecular dynamics. Three examples will be highlighted: First, we consider femtosecond laser (FL) pulse driven chemistry at metals, e.g., FL- induced, hot-electron mediated desorption or diffusion. We describe these processes by (Langevin) Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF) based on Density Functional Theory (DFT), and random forces obtained from a two-temperature model. Our focus is on associative desorption of H2 and isotopomers from Ru(0001) and its “dynamical promotion” [1], as well as on desorption, diffusion and the time-resolved vibrational response of CO on Ru(0001) and Cu(100) [2], respectively. A second example illustrates how vibrational (IR and Sum Frequency Generation (SFG)) spectra of water-covered aluminum oxide surfaces can be determined with the help of auto- and cross-correlation functions computed from DFT-based AIMD [3]. Third, the step towards explicitly non-adiabatic surface dynamics is taken in the form of semiclassical, AM1/CI-based “surface hopping”. Specifically, we consider cis-trans isomeri- zations in densely packed, ordered azobenzene layers, and how they are influenced by excitonic and steric effects [4].
molecular dynamics
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Podaci o prilogu
22-22.
2021.
objavljeno
Podaci o matičnoj publikaciji
Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and nonadiabatic processes : abstract booklet
Podaci o skupu
2nd CECAM Workshop "Challenges in reaction dynamics of gas-surface interactions and methodological advances in dissipative and nonadiabatic processes"
predavanje
27.09.2021-30.09.2021
Toulouse, Francuska