Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
JChemPhys_124_124901.pdf 148 KB
Pettersson, Lars G. M.
X-ray absorption spectra
density functional theory
molecular dynamics method
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.
Journal of Chemical Physics
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American Institute of Physics
Copyright (c) 2006 American Institute of Physics.
Graduate School of Science