title: Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation.
abstract: 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 PMMA and 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 sigma*(O-CH3) excited state.
authors.affiliation: Department of Chemistry, Hiroshima University, Higashi-Hiroshima 739-8526, Japan. shu@hiroshima-u.ac.jp
authors.forename: Osamu
authors.initials: O
authors.lastname: Takahashi
authors.forename: Kiyohiko
authors.initials: K
authors.lastname: Tabayashi
authors.forename: Shin-ichi
authors.initials: S
authors.lastname: Wada
authors.forename: Ryouhei
authors.initials: R
authors.lastname: Sumii
authors.forename: Kenichiro
authors.initials: K
authors.lastname: Tanaka
authors.forename: Michael
authors.initials: M
authors.lastname: Odelius
authors.forename: Lars G M
authors.initials: LG
authors.lastname: Pettersson