Laser-induced charge transfer and photodesorption of Cs at Cu(111): quantum dynamical model simulations |
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Authors: | D Kröner T Klamroth M Nest P Saalfrank |
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Institution: | 1.Institut für Chemie, Theoretische Chemie,Universit?t Potsdam,Potsdam,Germany |
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Abstract: | We present electronic and nuclear quantum model simulations for the direct, laser-induced charge transfer from a Cu(111) surface
state to an unoccupied resonance state of an adsorbed Cs atom, and the resulting nuclear dynamics. Based on a modified one-electron
model potential adopted from Chulkov et al., we determine energies and lifetimes of electronic states of Cs/Cu(111) at low
coverage. In addition, semiempirical nuclear potential energy surfaces of the electronic ground and the antibonding excited
states along the Cs-Cu distance are designed and used for nuclear dynamics. For both models, electronic and nuclear, we perform
open-system quantum dynamics with the goals (i) to estimate the excitation (charge transfer) and Cs desorption probabilities
and (ii) to optimize the charge-transfer process by pulse shaping and the desorption of Cs from the Cu surface by vibrationally
exciting the Cs-Cu bond.
PACS 79.20.La; 71.10.Li |
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