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ID 18824
file
creator
Tabayashi, Kiyohiko
Wada, Shin-ichi
Sumii, Ryouhei
Tanaka, Kenichiro
Odelius, Michael
Pettersson, Lars G. M.
subject
polymer films
desorption
surface chemistry
X-ray absorption spectra
density functional theory
excited states
molecular dynamics method
dissociation
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 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 title
Journal of Chemical Physics
volume
Volume 124
issue
Issue 12
start page
124901-1
end page
124901-8
date of issued
2006-03-22
publisher
American Institute of Physics
issn
0021-9606
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
publisher
rights
Copyright (c) 2006 American Institute of Physics.
relation url
department
Graduate School of Science