Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
Journal of Chemical Physics 124 巻 12 号
124901-1-124901-8 頁
2006-03-22 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
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| 作成者 |
Tabayashi Kiyohiko
Wada Shin-ichi
Sumii Ryouhei
Tanaka Kenichiro
Odelius Michael
Pettersson Lars G. M.
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| 収録物名 |
Journal of Chemical Physics
|
| 巻 | 124 |
| 号 | 12 |
| 開始ページ | 124901-1 |
| 終了ページ | 124901-8 |
| 抄録 |
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.
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| 著者キーワード |
polymer films
desorption
surface chemistry
X-ray absorption spectra
density functional theory
excited states
molecular dynamics method
dissociation
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Institute of Physics
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| 発行日 | 2006-03-22 |
| 権利情報 |
Copyright (c) 2006 American Institute of Physics.
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| 出版タイプ | Version of Record（出版社版。早期公開を含む） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 0021-9606
[DOI] 10.1063/1.2176605
[NCID] AA00694991
[DOI] http://dx.doi.org/10.1063/1.2176605
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