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oai:hiroshima.repo.nii.ac.jp:02007276 2025-02-21T09:36:27Z 1730444907710

Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation Takahashi, Osamu Tabayashi, Kiyohiko Wada, Shin-ichi Sumii, Ryouhei Tanaka, Kenichiro Odelius, Michael Pettersson, Lars G. M. polymer films desorption surface chemistry X-ray absorption spectra density functional theory excited states molecular dynamics method dissociation Site-specific chemical reactions following core excitation of poly-(methyl methacrylate) (PMMA) and poly-(isopropenyl acetate) (PiPAc) thin films were investigated. New x-ray absorption spectra of PMMAand PiPAc at the C and O K edges and theoretical spectra within the framework of density functional theory using model molecules were reported, and some new peak assignments were proposed for these spectra. Core-hole excited state molecular dynamics simulations were performed to discuss dissociation dynamics for the target systems, and some specific reaction mechanisms were discussed and explained theoretically; for example, the amount of CH3 ion fragments for PMMA was enhanced at the C and O K edges through the existence of the repulsive σ*(O–CH3) excited state. http://purl.org/coar/resource_type/c_6501 American Institute of Physics 2006-03-22 VoR 0021-9606 AA00694991 124901-1 Journal of Chemical Physics 12 124 124901-8 124901-1 Journal of Chemical Physics https://hiroshima.repo.nii.ac.jp/records/2007276 eng 10.1063/1.2176605 http://dx.doi.org/10.1063/1.2176605 open access Copyright (c) 2006 American Institute of Physics.