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Depth Profile Assignments of nm and μm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr+ Beam Bombardment

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Quantum Systems in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 26))

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Abstract

Valence X-ray photoelectron and Raman spectra of a chitosan film modified by Kr+ion beam bombardment were analyzed from quantum chemical calculations. Experimental Raman spectra of the carbonized film with Kr+ion bombardment were found to be due to four component contributions of chitosan (Chito), diamond-like carbon (DLC), graphite (GP), and amorphous carbon (AC). By considering the four components contribution, we performed depth profile assignments in nm and μm ranges of the chitosan film in valence X-ray photoelectron spectroscopy and Raman shift experiments from calculations of the statistical average of orbital potential (SAOP) method of Amsterdam density functional (ADF) program, and B3LYP/6-31G(d, p) level in GAUSSIAN 09 software, respectively, using the model molecules. Carbonizations of the film by Kr+irradiation were obtained as Chito: DLC: AC: GP = 2:1:0.5:0.375 in the μm range from Raman shift analysis, while they were determined as Chito: DLC: AC: GP = 2:1:1:2 in the nm range from valence X-ray photoelectron spectral analysis.

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Authors and Affiliations

  1. Center for Colloid and Interface Science, Tokyo University of Science 1-3, Kagurazaka, Shinjuku-ku, 162-8601, Japan

    K. Endo, H. Shinomiya, K. Takahashi & H. Yajima

  2. Department of Chemistry, Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa, 920-1192, Japan

    T. Ida & S. Shimada

  3. Advanced Development and Supporting Center, RIKEN, 2-1 Hirosawa, Wako, Saitama, 351-0198, Japan

    Y. Suzuki

Authors
  1. K. Endo
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  2. H. Shinomiya
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  3. T. Ida
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  4. S. Shimada
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  5. K. Takahashi
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  6. Y. Suzuki
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  7. H. Yajima
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Corresponding author

Correspondence to K. Endo .

Editor information

Editors and Affiliations

  1. , Division of Mathem. and Physical Science, Kanazawa University, Kanazawa, 920-1192, Japan

    Kiyoshi Nishikawa

  2. Laboratoire de Chimie Physique, rue Pierre et Marie Curie 11, Paris, 75005, France

    Jean Maruani

  3. Dept. Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  4. Inst. Matemáticas y Física, Fundamental (IMAFF), CSIC Madrid, C/ Serrano 123, Madrid, 28006, Spain

    Gerardo Delgado-Barrio

  5. Dept. Chemistry, Michigan State University, Chemistry Building, East Lansing, 48824, Michigan, USA

    Piotr Piecuch

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© 2012 Springer Science+Business Media Dordrecht

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Endo, K. et al. (2012). Depth Profile Assignments of nm and μm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr+ Beam Bombardment. In: Nishikawa, K., Maruani, J., Brändas, E., Delgado-Barrio, G., Piecuch, P. (eds) Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5297-9_27

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