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ID 18824
本文ファイル
著者
Tabayashi, Kiyohiko
Wada, Shin-ichi
Sumii, Ryouhei
Tanaka, Kenichiro
Odelius, Michael
Pettersson, Lars G. M.
キーワード
polymer films
desorption
surface chemistry
X-ray absorption spectra
density functional theory
excited states
molecular dynamics method
dissociation
抄録(英)
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.
掲載誌名
Journal of Chemical Physics
124巻
12号
開始ページ
124901-1
終了ページ
124901-8
出版年月日
2006-03-22
出版者
American Institute of Physics
ISSN
0021-9606
NCID
出版者DOI
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
publisher
権利情報
Copyright (c) 2006 American Institute of Physics.
関連情報URL
部局名
理学研究科