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