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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) pp 197–201Cite as

First-principles study of structure and stability in Si–C–O-based materials

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Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 5))

Abstract

The decomposition of silicon–carbon–oxygen (SiCO)-based materials into their binary oxides is studied at different pressure conditions by first-principles total energy calculations. We evaluate how the influence of pressure modifies the enthalpy of this reactive process as the carbon concentration increases for a number of compounds with variable stoichiometries within the general chemical formula SixCyO24 (x = 4–11, y = 1–8, x + y = 12). At low carbon content, pressure destabilizes all SiCO structures examined, whereas at high carbon content, pressure tends to reduce the exothermic character of the decomposition reaction. After the evaluation of the equation of state parameters for these crystals, we found a similar trend for the bulk modulus with the highest values found for the richest carbon compounds. According to our results, we propose SiC2O6 as the most plausible stoichiometry.

Published as part of the special collection of articles derived from the 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012).

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Author information

Authors and Affiliations

  1. MALTA Consolider Team, Departamento de Química Física I, Universidad Complutense de Madrid, 28040, Madrid, Spain

    A. Morales-García, D. Santamaría-Pérez & V. G. Baonza

  2. MALTA Consolider Team, Departamento de Química Física y Analítica, Universidad de Oviedo, 33006, Oviedo, Spain

    M. Marqués, J. M. Menéndez & J. M. Recio

Authors
  1. A. Morales-García
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  2. M. Marqués
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  3. J. M. Menéndez
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  4. D. Santamaría-Pérez
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  5. V. G. Baonza
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  6. J. M. Recio
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Corresponding author

Correspondence to A. Morales-García .

Editor information

Editors and Affiliations

  1. Facultat de Química Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

    Juan J. Novoa

  2. SRSMC, Theoret. Chemistry and Biochem. Group, University of Lorraine, Vandoeuvre-les-Nancy, France

    Manuel F. Ruiz López

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Morales-García, A., Marqués, M., Menéndez, J.M., Santamaría-Pérez, D., Baonza, V.G., Recio, J.M. (2014). First-principles study of structure and stability in Si–C–O-based materials. In: Novoa, J., Ruiz López, M. (eds) 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012). Highlights in Theoretical Chemistry, vol 5. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41272-1_22

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