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Bonding Configurations and Observed XPS Features at the Hydrogen Terminated (100) Si Surface: What Can We Gain from Computational Chemistry

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Computational Science and Its Applications – ICCSA 2013 (ICCSA 2013)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 7971))

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Abstract

Density functional (DFT) calculations for different size cluster models of the hydrogen-terminated HF aq -etched (100) Si surface have been performed to verify that the quantities of interest (namely, atomic net charges and interatomic distances) in assigning the lines observed by X-ray photoelectron spectroscopy (XPS) vary weakly with cluster size. Net charge analysis based on Voronoi Deformation Density (VDD) method and accurate DFT geometry optimization calculations involving the smallest clusters as local models of various surface silicon atoms are used to assign chemical species to the features observed in the XPS spectra through evaluation of the chemical shifts, which are controlled by both the net charge and the Madelung potential truncated to nearest neighbours of the considered atoms.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università di Perugia, via Elce di Sotto 8, 06123, Perugia, Italy

    Paola Belanzoni & Gianfranco Cerofolini

  2. Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan

    Giacomo Giorgi

  3. Research Center for Advanced Science and Technology (RCAST), The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8904, Japan

    Giacomo Giorgi

Authors
  1. Paola Belanzoni
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  2. Giacomo Giorgi
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  3. Gianfranco Cerofolini
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Editor information

Editors and Affiliations

  1. L-I.S.U.T. - D.A.P.I.t. Facoltà Ingegneria, Università degli Studi della Basilicata, Viale dell’Ateneo Lucano, 10, 85100, Potenza, Italy

    Beniamino Murgante

  2. Covenant University, Canaanland, Ota, Nigeria

    Sanjay Misra

  3. Partimento di Scienze e Tecnologie per LAgricoltura, le Foreste, la Natura e lEnergia, Università degli Studi della Tuscia, Via S. Camillo de Lellis, snc, 01100, Viterbo, Italy

    Maurizio Carlini

  4. Dipartimento di Scienze dell’Ingegneria Civile e dell’Architecttura, Politecnico di Bari, Via Orabona, 4, 70125, Bari, Italy

    Carmelo M. Torre

  5. International University VNU-HCM, Quarter 6, Linh Trung, Thu Duc, Ho Chi Minh City, Vietnam

    Hong-Quang Nguyen

  6. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  7. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, 813-8503, Higashi-ku, Fukuoka, Japan

    Bernady O. Apduhan

  8. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli, 1, 06123, Perugia, Italy

    Osvaldo Gervasi

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Belanzoni, P., Giorgi, G., Cerofolini, G. (2013). Bonding Configurations and Observed XPS Features at the Hydrogen Terminated (100) Si Surface: What Can We Gain from Computational Chemistry. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2013. ICCSA 2013. Lecture Notes in Computer Science, vol 7971. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-39637-3_5

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  • DOI: https://doi.org/10.1007/978-3-642-39637-3_5

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-39636-6

  • Online ISBN: 978-3-642-39637-3

  • eBook Packages: Computer ScienceComputer Science (R0)

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