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- W2808690388 abstract "Abstract Tin-oxo cages belong to a class of organometallic compounds which were recently recognized as promising photoresist materials for the extreme ultraviolet (EUV) lithography – a method proposed for the new generation of integrated circuits. The EUV exposure of tin-oxo cages causes significant structural changes; however, the molecular mechanism of these changes is to a large extent unknown. In the present work, we focus on the photoionization dynamics of the small tin-oxo molecules: the trimethlytin hydroxide (TMTH) and trihydroxymethyl stannane (THMS) molecules. We employed the surface hopping (SH) dynamics on the Floating Occupation Molecular Orbital Complete Active Space Configuration Interaction (FOMO-CASCI) potential energy surfaces accelerated with graphical processor units (GPU). After the ionization of both molecules, we observed an ultrafast relaxation (∼100 fs) into the ground and first excited electronic states followed by a rapid dissociation yielding the neutral CH3 and OH radicals and a charged remainder. However, the dissociation dynamic does not occur solely on the hot ground electronic state and reaction outcome partially depends on initially ionized state. Our work also demonstrate that the SH+FOMO-CASSCI based dynamics is suitable for electron-rich open-shell systems." @default.
- W2808690388 created "2018-06-21" @default.
- W2808690388 creator A5011562892 @default.
- W2808690388 creator A5012648165 @default.
- W2808690388 creator A5039014447 @default.
- W2808690388 date "2018-11-01" @default.
- W2808690388 modified "2023-09-26" @default.
- W2808690388 title "Ab initio photodynamics of model EUV photoresists" @default.
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- W2808690388 doi "https://doi.org/10.1016/j.chemphys.2018.06.009" @default.
- W2808690388 hasPublicationYear "2018" @default.
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